Summary

IMPPAT Phytochemical identifier: IMPHY006620

Phytochemical name: Gymnemasaponin V

Synonymous chemical names:
gymnema saponinv, gymnemasaponin v, gymnemasaponin-v

External chemical identifiers:
CID:6918768

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)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/C54H90O24/c1-49(2)13-14-54(22-74-48-44(70)40(66)36(62)28(78-48)20-72-46-42(68)38(64)34(60)26(18-56)76-46)24(15-49)23-7-8-30-50(3)11-10-31(57)51(4,29(50)9-12-52(30,5)53(23,6)16-32(54)58)21-73-47-43(69)39(65)35(61)27(77-47)19-71-45-41(67)37(63)33(59)25(17-55)75-45/h7,24-48,55-70H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,50-,51-,52+,53+,54+/m0/s1

InChIKey:
ZKKKIUVBHPIEJA-IZIWIENTSA-N

DeepSMILES:
OC[C@H]O[C@@H]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]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))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(COC4CCCC(COC5CCCCO5)O4)CCCCC23)C2CCC3C(COC4CCCC(COC5CCCCO5)O4)CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCCC4C3CCC3C4CCC4C3CCC3(COC5CCCC(COC6CCCCO6)O5)CCCCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC4C3CCC3C4CCC4C3CCC3(CCC5CCCC(CCC6CCCCC6)C5)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: 1.797

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Chemical structure download