ChemFOnt: Showing chemical card for 7,4'-Dimethoxyflavone (CFc000281536)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:01 UTC

Chemfont ID

CFc000281536

Molecule Identification

Common Name

7,4'-Dimethoxyflavone

Definition

7,4'-dimethoxyflavone is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7,4'-dimethoxyflavone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 7,4'-dimethoxyflavone can be found in fenugreek, which makes 7,4'-dimethoxyflavone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
74'-Dimethoxyflavone	ChEMBL
4'7-Dimethoxyflavone	ChEMBL

Chemical Formula

C₁₇H₁₄O₄

Average Molecular Weight

282.2907

Monoisotopic Molecular Weight

282.089208936

IUPAC Name

7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

7-methoxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

20979-50-4

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=CC=C(OC)C=C2O1

InChI Identifier

InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-10H,1-2H3

InChI Key

LGTXUFBDCDFQIU-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

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302020)

Food

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.9 m³·mol⁻¹	ChemAxon
Polarizability	30.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302020

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001753

KNApSAcK ID

C00020344

Chemspider ID

409828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

466269

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7,4'-Dimethoxyflavone (CFc000281536)

MOL for CFc000281536 (7,4'-Dimethoxyflavone)

3D MOL for CFc000281536 (7,4'-Dimethoxyflavone)

3D SDF for CFc000281536 (7,4'-Dimethoxyflavone)

3D-SDF for CFc000281536 (7,4'-Dimethoxyflavone)

PDB for CFc000281536 (7,4'-Dimethoxyflavone)

3D PDB for CFc000281536 (7,4'-Dimethoxyflavone)

SMILES for CFc000281536 (7,4'-Dimethoxyflavone)

INCHI for CFc000281536 (7,4'-Dimethoxyflavone)

Structure for CFc000281536 (7,4'-Dimethoxyflavone)

3D Structure for CFc000281536 (7,4'-Dimethoxyflavone)