Back to Compounds

Showing Compound 3,4',5,7-Tetrahydroxy-6-methoxyflavone (FDB002421)

Record Information
Version1.0
Creation date2010-04-08 22:05:22 UTC
Update date2020-02-24 19:10:30 UTC
Primary IDFDB002421
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4',5,7-Tetrahydroxy-6-methoxyflavone
Description3,4',5,7-Tetrahydroxy-6-methoxyflavone belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, 3,4',5,7-tetrahydroxy-6-methoxyflavone is considered to be a flavonoid. 3,4',5,7-Tetrahydroxy-6-methoxyflavone has been detected, but not quantified in, several different foods, such as fruits, german camomiles (Matricaria recutita), safflowers (Carthamus tinctorius), and sweet cherries (Prunus avium). This could make 3,4',5,7-tetrahydroxy-6-methoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4',5,7-Tetrahydroxy-6-methoxyflavone.
CAS Number32520-55-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP1.95ALOGPS
logP2.3ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.95ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.34 m³·mol⁻¹ChemAxon
Polarizability30.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H12O7
IUPAC name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3
InChI KeyOGQSUSFDBWGFFJ-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O
Average Molecular Weight316.2623
Monoisotopic Molecular Weight316.058302738
Classification
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 6-methoxyflavonoid-skeleton
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Pyranone
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,4',5,7-Tetrahydroxy-6-methoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-0592000000-c5c157abff39602745edSpectrum
Predicted GC-MS3,4',5,7-Tetrahydroxy-6-methoxyflavone, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03el-1232290000-c24d993a474ec7fa6762Spectrum
Predicted GC-MS3,4',5,7-Tetrahydroxy-6-methoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-ffb6d8b75143085eedf12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0059000000-f078617865b395153b482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-5960000000-638433e1a89f0ed08f962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-09b61a99a69314a6a85b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0269000000-f7617703e6fbdca75da52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00yl-5970000000-4dacc69e6b707dd9e90c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-65eaa2011dc9ce7155982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0449000000-41a0e07b122e2c20926c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-030u-2920000000-5ebbfa0238098d05ae672021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-d4d9bcf99cd318117dc62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-efc42d2b978a96afd8202021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-1912000000-8a0e8cdcbf284ffd73eb2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4526882
ChEMBL IDCHEMBL462898
KEGG Compound IDNot Available
Pubchem Compound ID5377945
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30547
CRC / DFC (Dictionary of Food Compounds) IDCLS05-J:CLS05-J
EAFUS IDNot Available
Dr. Duke ID6-METHOXYKAEMPFEROL
BIGG IDNot Available
KNApSAcK IDC00004593
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).