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CHEBI:65617 - 2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane

ChEBI IDCHEBI:65617
ChEBI Name2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane
Stars
ASCII Name2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane
DefinitionAn oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity.
Last Modified3 March 2015
DownloadsMolfile
FormulaC18H30N2O3
Net Charge0
Average Mass322.449
Monoisotopic Mass322.22564
SMILESCCCCCC(C)C[C@H]1CO[C@H](c2cccn2)N[C@@H]1C(=O)OC
InChIInChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1
InChIKeyUNQFHHAPQIDJED-AZZBFNOKSA-N
Species of MetaboliteComponentSourceComments
Celastrus angulatus (ncbitaxon:489977) seed (BTO:0001226) DOI (10.1016/S0031-9422(99)00216-2)
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane (CHEBI:65617) has role antineoplastic agent (CHEBI:35610)
2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane (CHEBI:65617) has role metabolite (CHEBI:25212)
2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane (CHEBI:65617) is a alkaloid (CHEBI:22315)
2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane (CHEBI:65617) is a methyl ester (CHEBI:25248)
2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane (CHEBI:65617) is a oxazinane (CHEBI:46952)
2α-(2'-pyrrolyl)-4α-methoxycarbonyl-5β-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane (CHEBI:65617) is a pyrroles (CHEBI:26455)
IUPAC Name 
methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
Synonyms  Source
4α-methoxycarbonyl-5β-(2''-methylheptyl)-2α-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazineChEBI
chinese bittersweet alkaloid IIChEBI
Registry NumbersSources
Reaxys:8503882Reaxys