scopolamine

Ligand id: 330

Name: scopolamine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 62.3
Molecular weight 303.15
XLogP 2.5
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
Approved drug? Yes (source: FDA (1953))
IUPAC Name
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
Synonyms
hyoscine
levo-duboisine
Scopoderm®
Database Links
BindingDB Ligand 50015720
CAS Registry No. 114-49-8
ChEBI CHEBI:16794
ChEMBL Ligand CHEMBL569713
DrugBank Ligand DB00747
Human Metabolome Database HMDB03573
PharmGKB Drug PA451308
PubChem CID 3000322
Search Google for chemical match using the InChIKey STECJAGHUSJQJN-FWXGHANASA-N
Search Google for chemicals with the same backbone STECJAGHUSJQJN
Wikipedia Scopolamine
Comments
There is no exact match in PubChem for the structure that we show here. However, there is activity data listed against CID 3000322, which has different stereochemistry. Our structure and its stereochemistry is in consensus with the entries on the databases linked to above.