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CHEBI:53115 - 8-(3-chlorostyryl)caffeine

ChEBI IDCHEBI:53115
ChEBI Name8-(3-chlorostyryl)caffeine
Stars
DefinitionCaffeine substituted at its 8-position by an (E)-3-chlorostyryl group.
Last Modified23 October 2014
Submittereleh
DownloadsMolfile
FormulaC16H15ClN4O2
Net Charge0
Average Mass330.775
Monoisotopic Mass330.08835
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
InChIKeyWBWFIUAVMCNYPG-BQYQJAHWSA-N
Roles Classification
Biological Roles:
adenosine A2A receptor antagonist  An antagonist at the A2A receptor.
EC 1.4.3.4 (monoamine oxidase) inhibitor  An EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor that interferes with the action of monoamine oxidase (EC 1.4.3.4).
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)
8-(3-chlorostyryl)caffeine (CHEBI:53115) has functional parent caffeine (CHEBI:27732)
8-(3-chlorostyryl)caffeine (CHEBI:53115) has role adenosine A2A receptor antagonist (CHEBI:53121)
8-(3-chlorostyryl)caffeine (CHEBI:53115) has role EC 1.4.3.4 (monoamine oxidase) inhibitor (CHEBI:38623)
8-(3-chlorostyryl)caffeine (CHEBI:53115) is a monochlorobenzenes (CHEBI:83403)
8-(3-chlorostyryl)caffeine (CHEBI:53115) is a trimethylxanthine (CHEBI:27134)
IUPAC Name 
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonym  Source
CSCChEBI
Registry NumbersSources
Beilstein:8153842Beilstein
CAS:147700-11-6SUBMITTER