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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:43 UTC
Update Date2019-07-23 06:06:46 UTC
HMDB IDHMDB0030575
Secondary Accession Numbers
  • HMDB30575
Metabolite Identification
Common Name4',5,6,7-Tetramethoxyflavone
Description4',5,6,7-Tetramethoxyflavone is found in herbs and spices. 4',5,6,7-Tetramethoxyflavone is isolated from Salvia officinalis (sage) leave
Structure
Data?1563862006
Synonyms
ValueSource
Tetra-O-methylscutellareinChEBI
4', 5,6,7-TetramethoxyflavoneHMDB
4',5,6,7-Tetramethoxy-flavoneHMDB
5,6,7,4'-TetramethoxyflavoneHMDB
5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-oneHMDB
5,6,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-oneHMDB
Flavone, 4',5,6,7-tetramethoxy- (8ci)HMDB
Flavone, 5,6,7,4'-tetramethoxyHMDB
Scutellarein 5,6,7,4'-tetramethyl etherHMDB
Scutellarein tetramethyl etherHMDB
Scutellarein tetramethyletherHMDB
Tetramethyl-O-scutellarinHMDB
TetramethylscutellareinHMDB
Chemical FormulaC19H18O6
Average Molecular Weight342.3426
Monoisotopic Molecular Weight342.110338308
IUPAC Name5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Traditional Name4',5,6,7-tetramethoxyflavone
CAS Registry Number1168-42-9
SMILES
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
InChI Identifier
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3
InChI KeyURSUMOWUGDXZHU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 4p-methoxyflavonoid-skeleton
  • 5-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • Flavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Phenol ether
  • Pyranone
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point166 - 167 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.17ALOGPS
logP2.34ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)15.41ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity92.82 m³·mol⁻¹ChemAxon
Polarizability36.03 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0549000000-36230e769480442bc7e0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00di-0901000000-92a507468e91bbb0f99fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03ea-0696000000-2a2036cf1aa52e145023JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-01ox-0369000000-38efb629b1fb86a82bb8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-378d17496375ca581aa0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-1c1bec467a4824109868JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-1494000000-282dead7c6482eb9cf13JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-ccd544873ea637418bc5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-498bca5d53bf1812d46aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-1391000000-d2ee0102f8e8757b6f0aJSpectraViewer | MoNA
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 ID244
FoodDB IDFDB006978
KNApSAcK IDC00003841
Chemspider ID86762
KEGG Compound IDC14472
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96118
PDB IDNot Available
ChEBI ID34357
Food Biomarker OntologyNot Available
VMH 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.. .