Summary

IMPPAT Phytochemical identifier: IMPHY009510

Phytochemical name: Deacylgymnemic acid

Synonymous chemical names:
3-o-beta-d-glucuronopyranosyl-gymnemagenin

External chemical identifiers:
CID:129465, SureChEMBL:SCHEMBL17332282

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Chemical structure information

SMILES:
OCC1(C)C(CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC([C@@H]([C@H]1O)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/C36H58O12/c1-31(2)13-18-17-7-8-20-32(3)11-10-22(47-30-25(42)23(40)24(41)26(48-30)29(45)46)33(4,15-37)19(32)9-12-34(20,5)35(17,6)14-21(39)36(18,16-38)28(44)27(31)43/h7,18-28,30,37-44H,8-16H2,1-6H3,(H,45,46)/t18-,19?,20?,21-,22?,23+,24+,25-,26+,27-,28-,30-,32+,33?,34-,35-,36+/m1/s1

InChIKey:
NXUZSZLFZAMZLC-BNLARJOSSA-N

DeepSMILES:
OCCC)CCC[C@]C6CC[C@@]C6CC=C[C@@]6C)C[C@@H]O)[C@@][C@@H]6CC[C@@H][C@H]6O))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: 3.042

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Chemical structure download