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
Comments
This compound is also represented on ChEMBL by the entry CHEMBL2103747 which has slightly diffferent stereochemistry than the structure shown here.
Database Links
CAS Registry No. 302-27-2 (source: Scifinder)
ChEBI CHEBI:2430
ChEMBL Ligand CHEMBL1979562
GtoPdb PubChem SID 135652663
PubChem CID 245005
Search Google for chemical match using the InChIKey XFSBVAOIAHNAPC-XTHSEXKGSA-N
Search Google for chemicals with the same backbone XFSBVAOIAHNAPC
Search UniChem for chemical match using the InChIKey XFSBVAOIAHNAPC-XTHSEXKGSA-N
Search UniChem for chemicals with the same backbone XFSBVAOIAHNAPC
Wikipedia Aconitine