Summary

IMPPAT Phytochemical identifier: IMPHY008847

Phytochemical name: Gypenoside LXIII

Synonymous chemical names:
gypenoside lxiii

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]3OC[C@H]([C@@H]([C@H]3O)O)O)[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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C53H90O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)70-46/h9,25-48,54-67H,8,10-23H2,1-7H3/t25?,26?,27-,28-,29-,30-,31?,32?,33?,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,50?,51?,52?,53?/m1/s1

InChIKey:
CKKOODSCBNQUMD-STERGLDMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCCCC6C)C))CCCC6CCCC6C)CCC5CO[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))))))CCC=CC)C)))))C))))))))))C)))))CO)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)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: 2.121

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Chemical structure download