Summary

IMPPAT Phytochemical identifier: IMPHY000938

Phytochemical name: Gypenoside XXV

Synonymous chemical names:
gypenoside-xxv

External chemical identifiers:
CID:441925, ChEBI:5579

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-/m1/s1

InChIKey:
KHPWSKNLAFECBO-NSMVKXLTSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C=O))CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))CCC=CC)C)))))O))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph/Node level:
C1CCC(OCCC2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC32)OC1

Scaffold Graph level:
C1CCC(CCCC2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)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: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.311

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Chemical structure download