Summary

IMPPAT Phytochemical identifier: IMPHY007859

Phytochemical name: Cymbidoside

Synonymous chemical names:
cymbidoside

External chemical identifiers:
CID:101316899

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2C(=O)CC[C@]34[C@H]2CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C(C[C@@](C(O)(C)C)(CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H60O11/c1-19(24(40)14-36(45,18-38)31(2,3)44)21-8-10-33(5)26-7-6-22-20(16-46-30-29(43)28(42)27(41)25(15-37)47-30)23(39)9-11-34(22)17-35(26,34)13-12-32(21,33)4/h19-22,24-30,37-38,40-45H,6-18H2,1-5H3/t19-,20?,21+,22-,24?,25+,26-,27+,28-,29+,30+,32+,33-,34+,35-,36-/m0/s1

InChIKey:
HESDANYIVQLPLI-PTPJIFFCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCC=O)CC[C@@][C@H]6CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC[C@@]CO)C)C))CO))O)))O))C))))))C))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1COC1CCCCO1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1COC1CCCCO1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1CCC1CCCCC1

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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: Cycloartane triterpenoids

NP-Likeness score: 2.663

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Chemical structure download