brucine

Ligand id: 342

Name: brucine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 51.24
Molecular weight 394.19
XLogP 0.63
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
(1R,11S,18S,20R,21R,22S)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-9-one
Synonyms
10,11-dimethoxy strychnine
Database Links
CAS Registry No. 357-57-3 (source: Scifinder)
ChEBI CHEBI:3193
ChEMBL Ligand CHEMBL501756
PubChem CID 442021
Search Google for chemical match using the InChIKey RRKTZKIUPZVBMF-IBTVXLQLSA-N
Search Google for chemicals with the same backbone RRKTZKIUPZVBMF
Wikipedia Brucine
Comments
Brucine is a bitter alkaloid toxin, closely related to strychnine. It produces paralysis of sensory nerves and peripheral motor nerves.