isowigtheone hydrate (CHEBI:66099)

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ChEBI Name	isowigtheone hydrate

ChEBI ID	CHEBI:66099

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C20H20O6

Net Charge

Average Mass

356.36920

Monoisotopic Mass

356.12599

InChI

InChI=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

InChIKey

BWCOGZMVRBYAKY-UHFFFAOYSA-N

SMILES

CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O

Metabolite of Species	Details
Brosimum utile (NCBI:txid241871)	Found in root (BTO:0001188). Previous component: root bark; See: PubMed

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	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)isoflavone	ChEBI

Citation	Type	Source
15938138	PubMed citation	Europe PMC

Last Modified

12 March 2013