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CHEBI:70400 - oxaline

ChEBI IDCHEBI:70400
ChEBI Nameoxaline
Stars
DefinitionAn indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity.
Last Modified13 January 2014
DownloadsMolfile
FormulaC24H25N5O4
Net Charge0
Average Mass447.495
Monoisotopic Mass447.19065
SMILESC=CC(C)(C)[C@]12C=C(OC)C(=O)N3/C(=C/c4cncn4)C(=O)N[C@@]31N(OC)c1ccccc12
InChIInChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m1/s1
InChIKeySOHAVULMGIITDH-SSDCDQDPSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Penicillium oxalicum (ncbitaxon:69781) - PubMed (21053938) Strain: F30
Roles Classification
Biological Roles:
Penicillium metabolite  Any fungal metabolite produced during a metabolic reaction in Penicillium.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
oxaline (CHEBI:70400) has role Penicillium metabolite (CHEBI:76964)
oxaline (CHEBI:70400) has role antineoplastic agent (CHEBI:35610)
oxaline (CHEBI:70400) is a enol ether (CHEBI:47985)
oxaline (CHEBI:70400) is a imidazoles (CHEBI:24780)
oxaline (CHEBI:70400) is a indole alkaloid (CHEBI:38958)
oxaline (CHEBI:70400) is a lactam (CHEBI:24995)
oxaline (CHEBI:70400) is a organic heterotetracyclic compound (CHEBI:38163)
IUPAC Name 
(3E,7aS,12aR)-3-(1H-imidazol-4-ylmethylidene)-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
Manual XrefsDatabases
OxalineWikipedia
Registry NumbersSources
Reaxys:5672077Reaxys
CAS:55623-37-5ChemIDplus
Citations