Summary

IMPPAT Phytochemical identifier: IMPHY005183

Phytochemical name: Gymnemasaponin II

Synonymous chemical names:
gymnema saponin ii, gymnemasaponin-ii

External chemical identifiers:
CID:21636600, ZINC:ZINC000255236018, SureChEMBL:SCHEMBL4361273

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H70O14/c1-37(2)13-14-42(20-54-36-34(52)32(50)30(48)24(18-44)56-36)22(15-37)21-7-8-26-38(3)11-10-27(45)39(4,19-53-35-33(51)31(49)29(47)23(17-43)55-35)25(38)9-12-40(26,5)41(21,6)16-28(42)46/h7,22-36,43-52H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,38-,39-,40+,41+,42+/m0/s1

InChIKey:
MPYXSUXOGIBNAU-DZRQGSMDSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O)))))))))))))))C)C)))))))[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(COC4CCCCO4)CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC3C2CCC2C3CCC3C2CCC2(COC4CCCCO4)CCCCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC3C2CCC2C3CCC3C2CCC2(CCC4CCCCC4)CCCCC32)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: 2.362

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Chemical structure download