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Showing Compound 5-Hydroxy-7-methoxy-6-methylflavone (FDB016267)

Record Information
Version1.0
Creation date2010-04-08 22:12:20 UTC
Update date2019-11-26 03:12:58 UTC
Primary IDFDB016267
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Hydroxy-7-methoxy-6-methylflavone
Description5-Hydroxy-7-methoxy-6-methylflavone belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5-hydroxy-7-methoxy-6-methylflavone is considered to be a flavonoid. 5-Hydroxy-7-methoxy-6-methylflavone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 5-hydroxy-7-methoxy-6-methylflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-7-methoxy-6-methylflavone.
CAS Number55969-57-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.9ALOGPS
logP3.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.46 m³·mol⁻¹ChemAxon
Polarizability29.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O4
IUPAC name5-hydroxy-7-methoxy-6-methyl-2-phenyl-4H-chromen-4-one
InChI IdentifierInChI=1S/C17H14O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-9,19H,1-2H3
InChI KeyQXJMWAGIFVRLTO-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(O)=C1C
Average Molecular Weight282.2907
Monoisotopic Molecular Weight282.089208936
Classification
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 7-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Hydroxy-7-methoxy-6-methylflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uxr-0690000000-454578d4b16bdc573aaeSpectrum
Predicted GC-MS5-Hydroxy-7-methoxy-6-methylflavone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fer-4859000000-e07cdef742d394b23f1fSpectrum
Predicted GC-MS5-Hydroxy-7-methoxy-6-methylflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-a06247313e9e96d2adaf2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-0b6cc55ab7a4e56731262015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uds-3960000000-f181736b117ff211db212015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-ad234c12ad902ccd07e32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0190000000-b9c130c1cdda4ed070602015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mmr-5960000000-460243923e5d67fbd6902015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-a1ec03bfb8f05f85967d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-420a89e3d853567b9a9f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frf-0190000000-e1f24f0e6945a79d90c32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-c44152ffeae3c0a6087e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00m0-0090000000-51c02e9c4bd546320b352021-09-22View Spectrum
NMRNot Available
ChemSpider ID328118
ChEMBL IDCHEMBL76553
KEGG Compound IDNot Available
Pubchem Compound ID369599
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37255
CRC / DFC (Dictionary of Food Compounds) IDKPS08-Y:KPS09-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00003986
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference