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CHEBI:3005 - belladine

Default Structure
ChEBI IDCHEBI:3005
ChEBI Namebelladine
Stars
DefinitionA phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent.
Last Modified12 February 2015
DownloadsMolfile
FormulaC19H25NO3
Net Charge0
Average Mass315.413
Monoisotopic Mass315.18344
SMILESCOc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyLTXRLUQBZWBCGH-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Chlidanthus fragrans (ncbitaxon:82222) - PubMed (21615016)
Nerine bowdenii (ncbitaxon:59042) - PubMed (22312717)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
EC 3.1.1.7 (acetylcholinesterase) inhibitor  An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid.
EC 3.1.1.8 (cholinesterase) inhibitor  An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8).
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
belladine (CHEBI:3005) has role EC 3.1.1.7 (acetylcholinesterase) inhibitor (CHEBI:38462)
belladine (CHEBI:3005) has role EC 3.1.1.8 (cholinesterase) inhibitor (CHEBI:37733)
belladine (CHEBI:3005) has role plant metabolite (CHEBI:76924)
belladine (CHEBI:3005) is a dimethoxybenzene (CHEBI:51681)
belladine (CHEBI:3005) is a monomethoxybenzene (CHEBI:25235)
belladine (CHEBI:3005) is a phenethylamine alkaloid (CHEBI:38605)
belladine (CHEBI:3005) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine
Synonym  Source
BelladineKEGG COMPOUND
Manual XrefsDatabases
C00001562KNApSAcK
C08518KEGG COMPOUND
Registry NumbersSources
Reaxys:2817513Reaxys
CAS:501-06-4KEGG COMPOUND
Citations