aconitine

Ligand id: 2617

Name: aconitine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 153.45
Molecular weight 645.31
XLogP 1.52
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
Database Links
CAS Registry No. 302-27-2 (source: Scifinder)
ChEBI CHEBI:2430
ChEMBL Ligand CHEMBL1979562
PubChem CID 245005
Search Google for chemical match using the InChIKey XFSBVAOIAHNAPC-XTHSEXKGSA-N
Search Google for chemicals with the same backbone XFSBVAOIAHNAPC
Wikipedia Aconitine
Comments
This compound is also represented on ChEMBL by the entry CHEMBL2103747 which has slightly diffferent stereochemistry than the structure shown here.