Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001058

Phytochemical name: 25-O-acetylcimigenol

Synonymous chemical names:
25-o-acetylcimigenol

External chemical identifiers:
CID:CID_102439504

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Chemical structure information

SMILES:
CC(=O)OC([C@H]1O[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/C32H50O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h17,19-25,34-35H,9-16H2,1-8H3/t17-,19-,20+,21+,22+,23-,24+,25-,28-,29-,30-,31+,32+/m1/s1

InChIKey:
CDYZCRTUEJYWRD-YUWWPCCRSA-N

DeepSMILES:
CC=O)OC[C@H]O[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(C)=O, C[C@@]1(C)OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC24CCC2C(CC56OCC(CCC25)O6)C4CCC3C1

Scaffold Graph/Node level:
C1CCC23CC24CCC2C(CC56OCC(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: 3.327

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Chemical structure download