Summary

IMPPAT Phytochemical identifier: IMPHY008227

Phytochemical name: Gypenoside LXXV

Synonymous chemical names:
gypenoside lxxv

External chemical identifiers:
CID:86289140, ChEBI:77156, ZINC:ZINC000096095536, MolPort-047-544-185

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1

InChIKey:
YIYRCZFIJNGYOG-QINBLQPGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))CCC=CC)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:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.466

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Chemical structure download