| Common Name |
4,5-Dihydroxy-7-methoxy-6-methylflavone
| Description |
4,5-Dihydroxy-7-methoxy-6-methylflavone is found in beverages. 4,5-Dihydroxy-7-methoxy-6-methylflavone is isolated from Galitheria procumbens (wintergreen) 4,5-Dihydroxy-7-methoxy-6-methylflavone belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29512 (4',5-Dihydroxy-7-methoxy-6-methylflavone)
| Synonyms |
| Value |
Source |
5,4'-Dihydroxy-7-methoxy-6-methylflavoneChEBI
5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-1-benzopyran-4-oneHMDB
8-DemethylsideroxylinHMDB
8-Desmethyl-sideroxylinMeSH
8-DesmethylsideroxylinMeSH
| Chemical Formlia |
C17H14O5
| Average Molecliar Weight |
298.2901
| Monoisotopic Molecliar Weight |
298.084123558
| IUPAC Name |
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one
| Traditional Name |
8-demethylsideroxylin
| CAS Registry Number |
80621-54-1
| SMILES |
COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1
| InChI Identifier |
InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3
| InChI Key |
VQCXCCMCKDSXMQ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
7-O-methylated flavonoids
| Alternative Parents |
Flavones
5-hydroxyflavonoids
4-hydroxyflavonoids
Chromones
Anisoles
Pyranones and derivatives
Alkyl aryl ethers
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Benzene and substituted derivatives
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
dihydroxyflavone (CHEBI:69917 )
monomethoxyflavone (CHEBI:69917 )
Flavones and Flavonols (LMPK12111017 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point284 – 286 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.033 mg/mLALOGPS
logP3.51ALOGPS
logP3.37ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity82.44 m3·mol-1ChemAxon
Polarizability30.98 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000647
| KNApSAcK ID |
C00013597
| Chemspider ID |
24843977
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29512
| Metagene Link |
HMDB29512
| METLIN ID |
Not Available
| PubChem Compound |
44258359
| PDB ID |
Not Available
| ChEBI ID |
1271609
Product: GSK481
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18758053
