Summary

IMPPAT Phytochemical identifier: IMPHY010776

Phytochemical name: Cyclootochilone

Synonymous chemical names:
cyclootochilone

Chemical structure information

SMILES:
O=C1CC[C@]23C(C1)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)C

InChI:
InChI=1S/C30H48O/c1-20(2)26(4,5)13-10-21(3)24-12-14-28(7)25-9-8-22-18-23(31)11-15-29(22)19-30(25,29)17-16-27(24,28)6/h21-22,24-25H,1,8-19H2,2-7H3/t21-,22?,24-,25+,27-,28+,29-,30+/m1/s1

InChIKey:
AAEDYGXQNJNTAM-XBJXWGPKSA-N

DeepSMILES:
O=CCC[C@@]CC6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCCC=C)C))C)C))))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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.063

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Chemical structure download