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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:26:50 UTC
Update Date2022-03-07 02:53:49 UTC
HMDB IDHMDB0033691
Secondary Accession Numbers
  • HMDB33691
Metabolite Identification
Common Name2'-Hydroxy-4',6'-dimethoxychalcone
Description2'-Hydroxy-4',6'-dimethoxychalcone, also known as 4',6'-dimethoxy-2'-hydroxychalcone, belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2'-hydroxy-4',6'-dimethoxychalcone is considered to be a flavonoid. 2'-Hydroxy-4',6'-dimethoxychalcone has been detected, but not quantified in, beverages. This could make 2'-hydroxy-4',6'-dimethoxychalcone a potential biomarker for the consumption of these foods. 2'-Hydroxy-4',6'-dimethoxychalcone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-4',6'-dimethoxychalcone.
Structure
Thumb
Synonyms
ValueSource
4',6'-Dimethoxy-2'-hydroxychalconeChEBI
CHALCONE,2-hydroxy-4,6-dimethylHMDB
Flavokawain bHMDB
Flavokawin bHMDB
2'-Hydroxy-4',6'-dimethoxychalconeChEBI
Flavokavin bMeSH
Flavokavain bMeSH
Chemical FormulaC17H16O4
Average Molecular Weight284.3065
Monoisotopic Molecular Weight284.104859
IUPAC Name(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
Traditional Nameflavokavain B
CAS Registry Number1775-97-9
SMILES
COC1=CC(O)=C(C(=O)\C=C\C2=CC=CC=C2)C(OC)=C1
InChI Identifier
InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+
InChI KeyQKQLSQLKXBHUSO-CMDGGOBGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxychalcones
Alternative Parents
Substituents
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Methoxyphenol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Benzoyl
  • Aryl ketone
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point91 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011797
KNApSAcK IDC00006936
Chemspider ID4511912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5356121
PDB IDNot Available
ChEBI ID65899
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .