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

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ChEBI Name 8-(3-chlorostyryl)caffeine
ChEBI ID CHEBI:53115
Definition Caffeine substituted at its 8-position by an (E)-3-chlorostyryl group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter eleh
Supplier Information
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Formula C16H15ClN4O2
Net Charge 0
Average Mass 330.76900
Monoisotopic Mass 330.08835
InChI InChI=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+
InChIKey WBWFIUAVMCNYPG-BQYQJAHWSA-N
SMILES Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Roles Classification
Biological Role(s): 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.
(via alkaloid )
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ChEBI Ontology
Outgoing 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
CSC ChEBI
Registry Numbers Types Sources
147700-11-6 CAS Registry Number SUBMITTER
8153842 Beilstein Registry Number Beilstein
Last Modified
23 October 2014