Summary

IMPPAT Phytochemical identifier: IMPHY013563

Phytochemical name: Gymnemic acid VII

Synonymous chemical names:
gymnemic acid vii

External chemical identifiers:
CID:91617592, ZINC:ZINC000255221052, FDASRS:988995JB6C

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Chemical structure information

SMILES:
OC[C@]1(C)[C@H](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@H](C1)O)(C)C)CO)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-21-32(3)11-10-24(46-30-27(43)25(41)26(42)28(47-30)29(44)45)33(4,16-37)20(32)9-12-34(21,5)35(18,6)14-23(40)36(19,17-38)15-22(31)39/h7,19-28,30,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20+,21+,22-,23-,24-,25-,26-,27+,28-,30+,32-,33-,34+,35+,36+/m0/s1

InChIKey:
JHMULIGHZJTHMZ-RZFFIWFDSA-N

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

Functional groups:
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: 2.911

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Chemical structure download