Summary

IMPPAT Phytochemical identifier: IMPHY005098

Phytochemical name: Gymnemasaponin IV

Synonymous chemical names:
gymnemasaponin-iv

External chemical identifiers:
CID:21636602, ZINC:ZINC000255200152, SureChEMBL:SCHEMBL700549

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@]3(C)[C@@H](O)CC[C@]4([C@H]3CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H](O)[C@@]3([C@H]4CC(CC3)(C)C)CO[C@@H]3O[C@H](CO)[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:
InChI=1S/C48H80O19/c1-43(2)13-14-48(21-64-42-38(60)35(57)32(54)25(18-50)66-42)23(15-43)22-7-8-28-44(3)11-10-29(51)45(4,27(44)9-12-46(28,5)47(22,6)16-30(48)52)20-63-41-39(61)36(58)33(55)26(67-41)19-62-40-37(59)34(56)31(53)24(17-49)65-40/h7,23-42,49-61H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,44-,45-,46+,47+,48+/m0/s1

InChIKey:
BLBIUXNCYVEVPT-MGBQWMAWSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H]O)[C@@][C@H]6CCCC6))C)C))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3(COC4CCCCO4)CCCCC23)C2CCC3C(COC4CCCC(COC5CCCCO5)O4)CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCCC4C3CCC3C4CCC4C3CCC3(COC5CCCCO5)CCCCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC4C3CCC3C4CCC4C3CCC3(CCC5CCCCC5)CCCCC43)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: 2.092

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Chemical structure download