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CHEBI:66815 - ochrocarpin E

ChEBI IDCHEBI:66815
ChEBI Nameochrocarpin E
Stars
DefinitionA furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line.
Last Modified18 April 2013
DownloadsMolfile
FormulaC24H24O6
Net Charge0
Average Mass408.450
Monoisotopic Mass408.15729
SMILESCC(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C(C)(C)O)C2
InChIInChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)15-10-16(24(3,4)28)29-22(15)18-14(11-17(25)30-23(18)19)13-8-6-5-7-9-13/h5-9,11-12,16,27-28H,10H2,1-4H3
InChIKeyFKONHDPZVQENQZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Ochrocarpos punctatus (IPNI:428950-1) bark (BTO:0001301) PubMed (12141854)
Roles Classification
Biological Role:
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)
ochrocarpin E (CHEBI:66815) has role antineoplastic agent (CHEBI:35610)
ochrocarpin E (CHEBI:66815) has role metabolite (CHEBI:25212)
ochrocarpin E (CHEBI:66815) is a furanocoumarin (CHEBI:24128)
ochrocarpin E (CHEBI:66815) is a phenols (CHEBI:33853)
ochrocarpin E (CHEBI:66815) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydro-7H-furo[2,3-f]chromen-7-one
Synonym  Source
2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-methyl-1-oxopropyl)-9-phenyl-7H-furo[2',3':3,4]-benzo[1,2-b]pyran-2-oneChEBI
Registry NumbersSources
Reaxys:9303852Reaxys
Citations