octopamine   Click here for help

GtoPdb Ligand ID: 2149

Comment: Please note that the two PDB links in the table above represent (R)-octopamine and (S)-octopamine respectively. All other database entries linked to above do not specify stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 66.48
Molecular weight 153.08
XLogP 0.13
No. Lipinski's rules broken 0
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Canonical SMILES NCC(c1ccc(cc1)O)O
Isomeric SMILES NCC(c1ccc(cc1)O)O
InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
3653 octopamine
Database Links Click here for help
Specialist databases
GPCRdb Ligand octopamine
Other databases
CAS Registry No. 770-05-8 (source: NCI)
ChEMBL Ligand CHEMBL53929
DrugCentral Ligand 3396
GtoPdb PubChem SID 135651529
PubChem CID 4581
Search Google for chemical match using the InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QHGUCRYDKWKLMG
Search PubMed clinical trials octopamine
Search PubMed titles octopamine
Search PubMed titles/abstracts octopamine
UniChem Compound Search for chemical match using the InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-N
Wikipedia Octopamine