Summary

IMPPAT Phytochemical identifier: IMPHY000771

Phytochemical name: 25-O-Acetylcimigenol

Synonymous chemical names:
25-o-acetylcimigenol

External chemical identifiers:
CID:46881255, ChEMBL:CHEMBL1077049, ZINC:ZINC000049777309

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Chemical structure information

SMILES:
CC(=O)OC([C@H]1C[C@]23O[C@@H]1C[C@H]([C@@H]3[C@@]1([C@]([C@H]2O)(C)[C@@H]2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O)C)C)(C)C

InChI:
InChI=1S/C33H52O5/c1-18-15-21-20(28(5,6)37-19(2)34)16-33(38-21)25(18)29(7)13-14-32-17-31(32)12-11-24(35)27(3,4)22(31)9-10-23(32)30(29,8)26(33)36/h18,20-26,35-36H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25-,26-,29-,30-,31-,32+,33-/m1/s1

InChIKey:
RWVZCSBFQAARFN-ZHHILIIBSA-N

DeepSMILES:
CC=O)OC[C@H]C[C@@]O[C@@H]5C[C@H][C@@H]6[C@@][C@][C@H]9O))C)[C@@H]CC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))O))))))))))C)))C))))))))C)C

Functional groups:
CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC24CCC2C(CC56CCC(CCC25)O6)C4CCC3C1

Scaffold Graph/Node level:
C1CCC23CC24CCC2C(CC56CCC(CCC25)O6)C4CCC3C1

Scaffold Graph level:
C1CCC23CC24CCC2C(CC56CCC(CCC25)C6)C4CCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.218

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Chemical structure download