Identification

PhytoHub ID
PHUB000647
Name
3,7-Dimethylquercetin
Systematic Name
Not Available
Synonyms
  • 5,3',4'-Trihydroxy-3,7-dimethoxyflavone
CAS Number
Not Available
Average Mass
330.292
Monoisotopic Mass
330.073952791
Chemical Formula
C17H14O7
IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
InChI Key
LUJAXSNNYBCFEE-UHFFFAOYSA-N
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
SMILES
COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.33e-02 g/l
LogS (ALOGPS)
-3.72
LogP (ALOGPS)
3.00
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
105.45000000000002
Refractivity
86.09570000000002
Polarizability
32.57057094920763
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.567943663175028
pKa (strongest acidic)
7.139086625881624
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
7-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-O-methylated flavonoids", "3-methoxychromones", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Catechols", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "a flavonol derivative", "dimethoxyflavone", "flavonols", "trihydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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