Summary

IMPPAT Phytochemical identifier: IMPHY008848

Phytochemical name: Gypenoside LXXII

Synonymous chemical names:
gypenoside lxxii

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@](C2CC[C@@]3(C2C(O)CC2C3(C)CCC3C2(CO)CCC(C3(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C48H82O18/c1-22(2)10-9-14-47(8,66-43-40(60)36(56)33(53)26(19-49)63-43)24-11-15-46(7)31(24)25(51)18-29-45(46,6)16-12-28-44(4,5)30(13-17-48(28,29)21-50)65-42-39(59)37(57)34(54)27(64-42)20-61-41-38(58)35(55)32(52)23(3)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24?,25?,26-,27-,28?,29?,30?,31?,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,45?,46-,47+,48?/m1/s1

InChIKey:
ZVPGJILNRVROHY-GJXXUHRJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]CCC[C@@]C5CO)CCC6C)CCCC6CO))CCCC6C)C))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))C)))))CCC=CC)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:
C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCC(COC7CCCCO7)C6CCC45)C3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCC(COC7CCCCO7)C6CCC45)C3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCC(CCC7CCCCC7)C6CCC45)C3)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.365

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Chemical structure download