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Showing Compound 3,3',4',5,6,8-Hexamethoxyflavone (FDB014092)

Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2019-11-26 03:09:30 UTC
Primary IDFDB014092
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,3',4',5,6,8-Hexamethoxyflavone
Description3,3',4',5,6,8-Hexamethoxyflavone belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 3,3',4',5,6,8-Hexamethoxyflavone has been detected, but not quantified in, citrus. This could make 3,3',4',5,6,8-hexamethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,3',4',5,6,8-Hexamethoxyflavone.
CAS Number218945-14-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0092 g/LALOGPS
logP2.49ALOGPS
logP2.05ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.68 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.01 m³·mol⁻¹ChemAxon
Polarizability41.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC21H22O8
IUPAC name2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxy-4H-chromen-4-one
InChI IdentifierInChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-19(27-5)14(25-3)10-15(26-4)20(16)29-18/h7-10H,1-6H3
InChI KeyFONKMEBARQKMEH-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C2OC(=C(OC)C(=O)C2=C1OC)C1=CC(OC)=C(OC)C=C1
Average Molecular Weight402.3946
Monoisotopic Molecular Weight402.13146768
Classification
Description Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 3-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • Flavone
  • 3-methoxychromone
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous ester
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,3',4',5,6,8-Hexamethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-0119000000-732ce22756de0b2be98bSpectrum
Predicted GC-MS3,3',4',5,6,8-Hexamethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,3',4',5,6,8-Hexamethoxyflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-de2e842f9d9ad9d4f1cd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0001900000-052a39fe03a1168d65512016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-044i-1449000000-f3a6a8a012ff6ff6cc392016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-d719a27392efa3f6631e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0006900000-7b5c0fb051f45eb11b822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03du-0639000000-6900c0e0ad36be589e8c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-8d74c9163b0fa9cff6fe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0031900000-551c19f378dffba3c3da2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap1-1932100000-55152ed3833cba9825172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-3ecd8c89d3cf771412502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-5e387adacb734b7a51ed2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-2191300000-8e53a6fe976d38ebc7972021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777088
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35415
CRC / DFC (Dictionary of Food Compounds) IDJKV76-M:JNT27-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
No data available in table
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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