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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:45:17 UTC
Update Date2021-10-13 06:37:15 UTC
HMDB IDHMDB0033980
Secondary Accession Numbers
  • HMDB33980
Metabolite Identification
Common Name7-Methoxy-2-methylisoflavone
Description7-Methoxy-2-methylisoflavone belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, 7-methoxy-2-methylisoflavone is considered to be a flavonoid. 7-Methoxy-2-methylisoflavone has been detected, but not quantified in, several different foods, such as herbs and spices, black tea, teas (Camellia sinensis), green tea, and herbal tea. This could make 7-methoxy-2-methylisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Methoxy-2-methylisoflavone.
Structure
Data?1563862490
SynonymsNot Available
Chemical FormulaC17H14O3
Average Molecular Weight266.2913
Monoisotopic Molecular Weight266.094294314
IUPAC Name7-methoxy-2-methyl-3-phenyl-4H-chromen-4-one
Traditional Name7-methoxy-2-methyl-3-phenylchromen-4-one
CAS Registry Number19725-44-1
SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3
InChI KeyXRGWZIGGCNSFRY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent7-O-methylisoflavones
Alternative Parents
Substituents
  • 7-o-methylisoflavone
  • Isoflavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point142 - 143 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.63 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP10(3.77) g/LALOGPS
logP10(3.38) g/LChemAxon
logS10(-4.3) g/LALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.02 m³·mol⁻¹ChemAxon
Polarizability28.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.25731661259
DarkChem[M-H]-164.78231661259

Predicted Kovats Retention Indices

Not Available
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 IDFDB012212
KNApSAcK IDC00009381
Chemspider ID314562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound354368
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839601
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.. .