ContaminantDB: 3,7-Dimethylquercetin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 20:43:57 UTC

Update Date

2016-11-09 01:17:36 UTC

Accession Number

CHEM022914

Identification

Common Name

3,7-Dimethylquercetin

Class

Small Molecule

Description

A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone	ChEBI
3,7-Di-O-methylquercetin	ChEBI
3,7-O-Dimethylquercetin	ChEBI
3',4',5-Trihydroxy-3,7-dimethoxyflavone	Kegg
5,3',4'-Trihydroxy-3,7-dimethoxyflavone	HMDB
DTHF	MeSH, HMDB
Quercetin 3,7-dimethyl ether	MeSH, HMDB
3,7-Dimethoxy-5,3',4'-trihydroxyflavone	MeSH, HMDB

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Mass

330.289 g/mol

Monoisotopic Mass

330.074 g/mol

CAS Registry Number

2068-02-2

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one

Traditional Name

DTHF

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

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

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

Molecular 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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	3	ALOGPS
logP	2.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.1 m³·mol⁻¹	ChemAxon
Polarizability	32.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0978000000-eeeff56fb07662694cef	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-1190860000-e381be0098428c86c795	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-014i-0049000000-ee6942808d682ae1f3f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-022m-0091000000-0d430711ff8041f6baf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-b1b9025659457ed1c2c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0129000000-faaeae6327674303ed20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-6891000000-4f270f5e3fc12be0a7ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-8cd703229266c3a33f65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0039000000-1977dde9a80a0de7ba30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-4952000000-b4428d310259a1a06026	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-94df14feb4c3b9732e12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0319000000-9cda16d3aabdabf66a2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-1931000000-741486570aa31ac08c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-6e7c1f722f7f2751ab68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-3e4ce50ed30364f443a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1904000000-359a272df31c1dee1bd3	Spectrum