quinine

Ligand id: 2510

Name: quinine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 45.59
Molecular weight 324.18
XLogP 2.66
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
Approved drug? Yes (FDA (2005, as quinine sulfate, previous history unspecified))
IUPAC Name
(R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
Synonyms
GNF-Pf-506 | Qualaquin® | Quinate® | quinine bisulphate | quinine sulfate
Database Links
BitterDB Ligand 38
CAS Registry No. 130-95-0
ChEBI CHEBI:15854
ChEMBL Ligand CHEMBL170
DrugBank Ligand DB00468
PubChem CID 3034034
RCSB PDB Ligand QI9
Search Google for chemical match using the InChIKey LOUPRKONTZGTKE-WZBLMQSHSA-N
Search Google for chemicals with the same backbone LOUPRKONTZGTKE
Search UniChem for chemical match using the InChIKey LOUPRKONTZGTKE-WZBLMQSHSA-N
Search UniChem for chemicals with the same backbone LOUPRKONTZGTKE
Wikipedia Quinine
Comments
Extracted from the bark of the cinchona tree, quinine has also been synthesised in the laboratory