Summary

IMPPAT Phytochemical identifier: IMPHY007339

Phytochemical name: Gymnemic acid II

Synonymous chemical names:
gymnemic acid ii

External chemical identifiers:
CID:91617872, ZINC:ZINC000255220386, FDASRS:CUN60G2ITS

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Chemical structure information

SMILES:
CC[C@@H](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)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)O)O)[C@@H]2CC1(C)C)C)C

InChI:
InChI=1S/C43H68O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h11,21,24-34,37,44,46-50H,10,12-20H2,1-9H3,(H,51,52)/t21-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1

InChIKey:
IWLKKMZNFBKYCF-GAZXINLWSA-N

DeepSMILES:
CC[C@@H]C=O)O[C@H][C@H]O)[C@]COC=O)C))))[C@@H]O)C[C@@]C=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@@H]6CC%10C)C)))))C)))))))))C

Functional groups:
CC(=O)O, CC(=O)OC, CC=C(C)C, CO, COC(C)=O, 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: 2.979

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Chemical structure download