Summary

IMPPAT Phytochemical identifier: IMPHY003803

Phytochemical name: 4-Epicycloeucalenone

Synonymous chemical names:
4-epicycloeucalenone

External chemical identifiers:
CID:10574364, ChEMBL:CHEMBL427441, ZINC:ZINC000028646956

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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)CCC(=O)[C@@H]2C)C)C

InChI:
InChI=1S/C30H48O/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/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22-,23-,24+,26+,27-,28+,29-,30+/m1/s1

InChIKey:
NFRXSIOHGADFRG-RHTLGCLQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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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: 3.427

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Chemical structure download