Summary

IMPPAT Phytochemical identifier: IMPHY008814

Phytochemical name: Gypenoside LXXIX

Synonymous chemical names:
gypenoside lxxix

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1

InChIKey:
YRUYJWYBNXTLOE-FEBSBVFDSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCCC6C)CCC5CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[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(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.303

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Chemical structure download