Summary

IMPPAT Phytochemical identifier: IMPHY001426

Phytochemical name: Lawsaritol

Synonymous chemical names:
lawsaritol, lawsaritol(24β-ethylcholest-4-en-3β-ol)

External chemical identifiers:
CID:14890646, ChEMBL:CHEMBL202496, ZINC:ZINC000028569326

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C

InChI:
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,23-27,30H,7-17H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
BBTIMXAYZRWPNG-VJSFXXLFSA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=C[C@H]CC[C@]%106C))))O)))))))))))))))C

Functional groups:
CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3C4CCCC4CCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.669

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Chemical structure download