ChemFOnt: Showing chemical card for 6-Hydroxykaempferol 3,6-dimethylether (CFc000283129)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:06 UTC

Chemfont ID

CFc000283129

Molecule Identification

Common Name

6-Hydroxykaempferol 3,6-dimethylether

Definition

6-hydroxykaempferol 3,6-dimethylether, also known as 4',5,7-trihydroxy-3,6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 6-hydroxykaempferol 3,6-dimethylether is considered to be a flavonoid lipid molecule. 6-hydroxykaempferol 3,6-dimethylether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-dimethylether can be found in sweet cherry, which makes 6-hydroxykaempferol 3,6-dimethylether a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4',5,7-Trihydroxy-3,6-dimethoxyflavone	MeSH

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one

CAS Registry Number

22697-65-0

SMILES

COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

InChI Key

DDNPCXHBFYJXBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

6-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Anisole
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112867 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303613)

Food

Fruit

Drupe

Sweet cherry (FooDB: FOOD00145)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	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	32.53 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

HMDB0303613

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016705

KNApSAcK ID

C00004596

Chemspider ID

4509003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Hydroxykaempferol 3,6-dimethylether (CFc000283129)

MOL for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

3D MOL for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

3D SDF for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

3D-SDF for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

PDB for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

3D PDB for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

SMILES for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

INCHI for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

Structure for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)

3D Structure for CFc000283129 (6-Hydroxykaempferol 3,6-dimethylether)