betulinic acid

Ligand id: 3945

Name: betulinic acid

Structure and Physico-chemical Properties

2D Structure
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

Classification
Compound class Natural product or derivative
IUPAC Name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Database Links
CAS Registry No. 472-15-1 (source: Scifinder)
ChEBI CHEBI:3087
ChEMBL Ligand CHEMBL269277
Human Metabolome Database HMDB30094
PubChem CID 64971
Search Google for chemical match using the InChIKey QGJZLNKBHJESQX-FZFNOLFKSA-N
Search Google for chemicals with the same backbone QGJZLNKBHJESQX
Wikipedia Betulinic_acid