Summary

IMPPAT Phytochemical identifier: IMPHY008846

Phytochemical name: Gypenoside LXXVIII

Synonymous chemical names:
gypenoside lxxviii

Chemical structure information

SMILES:
CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CC(O)C(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C

InChI:
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26?,27?,28?,29+,30-,31+,32-,33-,34?,35-,36+,38?,39?,40?,41?/m1/s1

InChIKey:
OEMQITJTOWBBPI-RCTDEXEISA-N

DeepSMILES:
CC=CCCCCCCCC5CO)CCC6C)CCCC6C)CCO)CC6C)C))O)))))))))))))C)))))O[C@@H]O[C@H]CO[C@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC, 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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.608

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Chemical structure download