carboxyatractyloside

Ligand id: 4572

Name: carboxyatractyloside

Abbreviated name: CATR

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 18
Hydrogen bond donors 6
Rotatable bonds 13
Topological polar surface area 303.78
Molecular weight 770.21
XLogP -0.6
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
Database Links
CAS Registry No. 77228-71-8 (source: Scifinder)
PubChem CID 20055804
RCSB PDB Ligand CXT
Search Google for chemical match using the InChIKey AQFATIOBERWBDY-LNQSNDDKSA-N
Search Google for chemicals with the same backbone AQFATIOBERWBDY