Tetramethylscutellarein (CHEM024580)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:47:47 UTC
Update Date2016-11-09 01:17:55 UTC
Accession NumberCHEM024580
Identification
Common NameTetramethylscutellarein
ClassSmall Molecule
DescriptionA tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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
4',5,6,7-TetramethoxyflavoneMeSH
4’,5,6,7-TetramethoxyflavoneHMDB
5,6,7,4’-TetramethoxyflavoneHMDB
5-MethoxysalvigeninHMDB
Pectolinarigenin dimethyl etherHMDB
Chemical FormulaC19H18O6
Average Molecular Mass342.343 g/mol
Monoisotopic Mass342.110 g/mol
CAS Registry Number1168-42-9
IUPAC Name5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Traditional Name4',5,6,7-tetramethoxyflavone
SMILESCOC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
InChI IdentifierInChI=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
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
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0549000000-36230e769480442bc7e0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00di-0901000000-92a507468e91bbb0f99fSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03ea-0696000000-2a2036cf1aa52e145023Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-01ox-0369000000-38efb629b1fb86a82bb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-378d17496375ca581aa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-1c1bec467a4824109868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-1494000000-282dead7c6482eb9cf13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-ccd544873ea637418bc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-498bca5d53bf1812d46aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-1391000000-d2ee0102f8e8757b6f0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-c092851bf08ad86bb4d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-0049000000-72cca8335478dc91539fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-64ce196904b844e80563Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-b218ce495b244b76557bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufs-0369000000-3a05341a85bcb9bd8891Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030575
FooDB IDFDB002465
Phenol Explorer ID244
KNApSAcK IDC00003841
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID86762
ChEBI ID34357
PubChem Compound ID96118
Kegg Compound IDC14472
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10606602
2.
3.
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.