Summary

IMPPAT Phytochemical identifier: IMPHY010018

Phytochemical name: Cycloart-25-ene-3beta,24-diol

Synonymous chemical names:
cycloart-25-en-3beta, 24-diol, cycloart-25-ene-3beta,24-diol

External chemical identifiers:
CID:129316951

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Chemical structure information

SMILES:
CC(=C)C(CCC([C@@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(C2(C)C)O)C)C)O

InChI:
InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20?,21-,22?,23-,24-,25?,27+,28-,29+,30-/m0/s1

InChIKey:
MHGLNDDJLDJDBG-GQRMPXKBSA-N

DeepSMILES:
CC=C)CCCC[C@@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCCC6C)C))O)))))))))))))C)))))C))))O

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: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.396

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Chemical structure download