Summary

IMPPAT Phytochemical identifier: IMPHY008827

Phytochemical name: Gypenoside LXXVI

Synonymous chemical names:
gypenoside lxxvi

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(C2CCC3(C2C(O)CC2C3(C)CCC3C2(CO)CCC(C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H62O9/c1-20(2)9-8-13-35(7,45-31-30(43)29(42)28(41)23(18-37)44-31)21-10-14-34(6)27(21)22(39)17-25-33(34,5)15-11-24-32(3,4)26(40)12-16-36(24,25)19-38/h9,21-31,37-43H,8,10-19H2,1-7H3/t21?,22?,23-,24?,25?,26?,27?,28-,29+,30-,31+,33?,34?,35?,36?/m1/s1

InChIKey:
LXXFDFNZMAGSJN-NTKQMGMFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCCCC5CO)CCC6C)CCCC6CO))CCCC6C)C))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(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC3C2CCC2C4CCCCC4CCC23)OC1

Scaffold Graph level:
C1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)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: 2.846

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Chemical structure download