Summary

IMPPAT Phytochemical identifier: IMPHY002823

Phytochemical name: Gymnemic acid V

Synonymous chemical names:
gymnemic acid v

External chemical identifiers:
CID:14683206, ZINC:ZINC000255214602, FDASRS:S2WOT0EOOX

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Chemical structure information

SMILES:
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[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C

InChI:
InChI=1S/C46H70O14/c1-11-23(3)38(55)59-35-36(60-39(56)24(4)12-2)46(22-48)26(19-41(35,5)6)25-13-14-28-42(7)17-16-30(57-40-33(52)31(50)32(51)34(58-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)49/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1

InChIKey:
HCTZEWPNCZGSAE-ZIDNNZLZSA-N

DeepSMILES:
C/C=C/C=O)O[C@H][C@H]OC=O)/C=C/C))/C))))CC)C)C[C@@H][C@@]6CO))[C@@H]O)C[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C))))))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.833

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Chemical structure download