Summary

IMPPAT Phytochemical identifier: IMPHY003953

Phytochemical name: 9,19-Cyclolanostan-3beta-ol

Synonymous chemical names:
cyclolanostan,9,19-3beta-ol

External chemical identifiers:
CID:12760135, ZINC:ZINC000034962054

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Chemical structure information

SMILES:
CC(CCC[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](C2(C)C)O)C)C)C

InChI:
InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24-,25+,27-,28+,29-,30+/m1/s1

InChIKey:
YABASAWVVRQMEU-NYILHPJXSA-N

DeepSMILES:
CCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C

Functional groups:
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: 2.876

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Chemical structure download