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CHEBI:86455 - optochin

ChEBI IDCHEBI:86455
ChEBI Nameoptochin
Stars
DefinitionA cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC21H28N2O2
Net Charge0
Average Mass340.467
Monoisotopic Mass340.21508
SMILES[H][C@@]1([C@H](O)c2ccnc3ccc(OCC)cc23)C[C@@H]2CC[N@@]1C[C@@H]2CC
InChIInChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1
InChIKeySUWZHLCNFQWNPE-LATRNWQMSA-N
Wikipedia
Roles Classification
Biological Roles:
EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor  An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that inhibits H+/K+-exchanging ATPase, EC 3.6.3.10. Such compounds are also known as proton pump inhibitors.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
optochin (CHEBI:86455) has functional parent cinchonan (CHEBI:35933)
optochin (CHEBI:86455) has role EC 3.6.3.10 (H+/K+-exchanging ATPase) inhibitor (CHEBI:49200)
optochin (CHEBI:86455) is a aromatic ether (CHEBI:35618)
optochin (CHEBI:86455) is a cinchona alkaloid (CHEBI:51323)
IUPAC Name 
(8α,9R)-6'-ethoxy-10,11-dihydrocinchonan-9-ol
Synonyms  Source
OptoquineChemIDplus
Hydrocupreine ethyl etherChemIDplus
EthylhydrocupreineChemIDplus
Manual XrefsDatabases
OptochinWikipedia
3740DrugCentral
Registry NumbersSources
Reaxys:92227Reaxys
CAS:522-60-1ChemIDplus
Citations