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CHEBI:66099 - isowigtheone hydrate

ChEBI IDCHEBI:66099
ChEBI Nameisowigtheone hydrate
Stars
DefinitionA member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts.
Last Modified12 March 2013
DownloadsMolfile
FormulaC20H20O6
Net Charge0
Average Mass356.374
Monoisotopic Mass356.12599
SMILESCC(C)(O)CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C20H20O6/c1-20(2,25)6-5-12-7-11(3-4-15(12)22)14-10-26-17-9-13(21)8-16(23)18(17)19(14)24/h3-4,7-10,21-23,25H,5-6H2,1-2H3
InChIKeyBWCOGZMVRBYAKY-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Brosimum utile (ncbitaxon:241871) root (BTO:0001188) PubMed (15938138) Previous component: root bark;
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)
isowigtheone hydrate (CHEBI:66099) has role antineoplastic agent (CHEBI:35610)
isowigtheone hydrate (CHEBI:66099) has role metabolite (CHEBI:25212)
isowigtheone hydrate (CHEBI:66099) is a 7-hydroxyisoflavones (CHEBI:55465)
isowigtheone hydrate (CHEBI:66099) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
5,7-dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-4H-chromen-4-one
Synonym  Source
5,7,4'-trihydroxy-3'-(3-hydroxy-3-methylbutyl)isoflavoneChEBI
Manual XrefsDatabases
21376731ChemSpider
Citations