betulinic acid

Ligand id: 3945

Name: betulinic acid

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 456.36
XLogP 9.41
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Genet C, Strehle A, Schmidt C, Boudjelal G, Lobstein A, Schoonjans K, Souchet M, Auwerx J, Saladin R, Wagner A. (2010)
Structure-activity relationship study of betulinic acid, a novel and selective TGR5 agonist, and its synthetic derivatives: potential impact in diabetes.
J. Med. Chem., 53 (1): 178-90. [PMID:19911773]