5-Hydroxy-4',7-dimethoxy-6-methylflavone (CHEM030135)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:40:42 UTC
Update Date2016-11-09 01:19:01 UTC
Accession NumberCHEM030135
Identification
Common Name5-Hydroxy-4',7-dimethoxy-6-methylflavone
ClassSmall Molecule
Description5-Hydroxy-4',7-dimethoxy-6-methylflavone is found in beverages. 5-Hydroxy-4',7-dimethoxy-6-methylflavone is isolated from Gaultheria procumbens (wintergreen).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxybenzoic acidHMDB
2-Hydroxybenzoic acid monosodium saltHMDB
2-Hydroxybenzoic acid sodium saltHMDB
2-Hydroxybenzoic acid, monosodium saltHMDB
5-Hydroxy-7,4'-dimethoxy-6-methylflavoneHMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-oneHMDB
8-DemethyleucalyptinHMDB
8-DesmethyleucalyptinHMDB
Benzoic acid, 2-hydroxy-, sodium salt (1:1)HMDB
EnterosalicylHMDB
Idocyl novumHMDB
Monosodium 2-hydroxybenzoateHMDB
NasalHMDB
Natium salicylicumHMDB
Natrium salicylatHMDB
O-Hydroxybenzoic acid monosodium saltHMDB
PabalateHMDB
Salicylic acid na+HMDB
Salicylic acid sodium saltHMDB
Salicylic acid, naHMDB
SalsoninHMDB
Sodium salicylate (JP15/usp)HMDB
Sodium salicylateHMDB
Chemical FormulaC18H16O5
Average Molecular Mass312.317 g/mol
Monoisotopic Mass312.100 g/mol
CAS Registry Number5689-38-3
IUPAC Name5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one
Traditional Name8-desmethyleucalyptin
SMILESCOC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O
InChI IdentifierInChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3
InChI KeyQPWOSZAYIILLKU-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
  • 7-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.02 g/LALOGPS
logP3.68ALOGPS
logP3.51ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.92 m³·mol⁻¹ChemAxon
Polarizability33.12 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, Positivesplash10-01qa-0590000000-5dce3c187eb3eee9fcc0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-2229000000-1fa75f307b4a63b2ec10Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0019000000-2806470235dee40f7d5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0069000000-cd0c6366a8df4d494059Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-1590000000-1a8561761b83b3ff319aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-0ba51c50f1a5d3973d08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0179000000-96de1051aca5c23ec5b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1490000000-16fa22c12cd5a4ff7a3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-70f2c2cfe29137281455Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xs-0097000000-951d276ce9092ed6732eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-0c9c5e8761c67e87c624Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0019000000-d5759b18375da517980aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g4j-0190000000-5d008847ec007268d4ecSpectrum
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 IDHMDB0036411
FooDB IDFDB015291
Phenol Explorer IDNot Available
KNApSAcK IDC00003990
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24843986
ChEBI IDNot Available
PubChem Compound ID15715157
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.