Summary

IMPPAT Phytochemical identifier: IMPHY010656

Phytochemical name: Cycloeucalenol acetate

Synonymous chemical names:
cycloeucalenol acetate

External chemical identifiers:
CID:14282742, ChEMBL:CHEMBL388766, ZINC:ZINC000028646944

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C

InChI:
InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1

InChIKey:
QEBAXZCXAFWBDK-VJHQJNOJSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@@][C@H][C@@H]6C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C

Functional groups:
C=C(C)C, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Steroids, Triterpenoids

NP Classifier Class: Cycloartane triterpenoids, Ergostane steroids

NP-Likeness score: 3.387

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Chemical structure download