tolcapone (CHEBI:63630)

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ChEBI Name	tolcapone

ChEBI ID	CHEBI:63630

Definition	Benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Anonymous

Secondary ChEBI IDs	CHEBI:9617

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Formula

C14H11NO5

Net Charge

Average Mass

273.24080

Monoisotopic Mass

273.06372

InChI

InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

InChIKey

MIQPIUSUKVNLNT-UHFFFAOYSA-N

SMILES

Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O

Roles Classification
Biological Role(s):	EC 2.1.1.6 (catechol O-methyltransferase) inhibitor An EC 2.1.1.* (methyltransferase) inhibitor that interferes with the action of catechol O-methyltransferase (EC 2.1.1.6).

Application(s):	antiparkinson drug A drug used in the treatment of Parkinson's disease.

ChEBI Ontology
Outgoing	tolcapone (CHEBI:63630) has role antiparkinson drug (CHEBI:48407) tolcapone (CHEBI:63630) has role EC 2.1.1.6 (catechol O-methyltransferase) inhibitor (CHEBI:48406) tolcapone (CHEBI:63630) is a 2-nitrophenols (CHEBI:86421) tolcapone (CHEBI:63630) is a benzophenones (CHEBI:22726) tolcapone (CHEBI:63630) is a catechols (CHEBI:33566)

IUPAC Name

(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone

INN	Source
tolcapone	ChemIDplus

Synonyms	Sources
3,4-dihydroxy-4'-methyl-5-nitrobenzophenone	ChEBI
3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone	ChemIDplus
3,4-dihydroxy-5-nitro-4'-methylbenzophenone	ChEBI
4'-methyl-3,4-dihydroxy-5-nitrobenzophenone	ChEBI

Registry Number	Type	Source
8151577	Reaxys Registry Number	Reaxys

Last Modified

22 February 2017