Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001934

Phytochemical name: Cycloeucalenol

Synonymous chemical names:
cycloeucalenol, cyclo-eucalenol, Cycloeucalenol

External chemical identifiers:
CID:CID_101690, ChEMBL:CHEMBL225634, ChEBI:CHEBI:16653, ZINC:ZINC000004095803, FDASRS:7OF1Q9UE9R, SureChEMBL:SCHEMBL569261, MolPort-028-599-902

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Chemical structure information

SMILES:
C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1

InChIKey:
HUNLTIZKNQDZEI-PGFZVWMDSA-N

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

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

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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: 3.6

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Chemical structure download