| Common Name |
3,7-Dimethylquercetin
| Description |
3,7-Dimethylquercetin is found in beer. 3,7-Dimethylquercetin is isolated from various plants including many Asteraceae [CCD]3,7-Dimethylquercetin belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29263 (3,7-Dimethylquercetin)
| Synonyms |
| Value |
Source |
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyroneChEBI
3,7-Di-O-methylquercetinChEBI
3,7-O-DimethylquercetinChEBI
3',4',5-Trihydroxy-3,7-dimethoxyflavoneHMDB
5,3',4'-Trihydroxy-3,7-dimethoxyflavoneHMDB
DTHFMeSH
Quercetin 3,7-dimethyl etherMeSH
3,7-Dimethoxy-5,3',4'-trihydroxyflavoneMeSH
| Chemical Formlia |
C17H14O7
| Average Molecliar Weight |
330.2889
| Monoisotopic Molecliar Weight |
330.073952802
| IUPAC Name |
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
| Traditional Name |
DTHF
| CAS Registry Number |
2068-02-2
| SMILES |
COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1
| InChI Identifier |
InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
| InChI Key |
LUJAXSNNYBCFEE-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 |
3-O-methylated flavonoids
3-hydroxyflavonoids
Flavones
4-hydroxyflavonoids
5-hydroxyflavonoids
3-methoxychromones
Catechols
Anisoles
1-hydroxy-2-unsubstituted benzenoids
Pyranones and derivatives
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
Benzene and substituted derivatives
Heteroaromatic compounds
Vinylogous acids
Oxacyclic compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
7-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
trihydroxyflavone (CHEBI:18010 )
dimethoxyflavone (CHEBI:18010 )
flavonols (C01265 )
Flavones and Flavonols (LMPK12112731 )
a flavonol derivative (345-TRIHYDROXY-37-DIMETHOXYFLAVONE )
| 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.063 mg/mLALOGPS
logP3ALOGPS
logP2.42ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)8.14ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.1 m3·mol-1ChemAxon
Polarizability32.5 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, Positivesplash10-001i-0009000000-b1b9025659457ed1c2c0View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-001i-0129000000-faaeae6327674303ed20View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0a59-6891000000-4f270f5e3fc12be0a7acView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-004i-0009000000-8cd703229266c3a33f65View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-004i-0039000000-1977dde9a80a0de7ba30View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03di-4952000000-b4428d310259a1a06026View in MoNA
| 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 |
337
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000176
| KNApSAcK ID |
Not Available
| Chemspider ID |
4444090
| KEGG Compound ID |
C01265
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29263
| Metagene Link |
HMDB29263
| METLIN ID |
Not Available
| PubChem Compound |
5280417
| PDB ID |
Not Available
| ChEBI ID |
18010
Product: STF-62247
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 24330646
