ChemFOnt: Showing chemical card for 3,5,7-Trihydroxy-4',8-dimethoxyflavanone (CFc000336676)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:57 UTC

Chemfont ID

CFc000336676

Molecule Identification

Common Name

3,5,7-Trihydroxy-4',8-dimethoxyflavanone

Definition

3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one can be found in european plum, which makes 3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₇

Average Molecular Weight

332.3047

Monoisotopic Molecular Weight

332.089602866

IUPAC Name

3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

111514-42-2

SMILES

COC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2OC)C(=O)C1O

InChI Identifier

InChI=1S/C17H16O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,14-15,18-19,21H,1-2H3

InChI Key

KALYBGCOEHEKGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavanone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Hydroxyflavonoid
Flavan
Chromone
Benzopyran
Chromane
1-benzopyran
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (FooDB: )

Plant

Plant (FooDB: )

European plum (FooDB: FOOD00147)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.11	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-4	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	83.57 m³·mol⁻¹	ChemAxon
Polarizability	32.95 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

HMDB0132130

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020218

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131836651

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5,7-Trihydroxy-4',8-dimethoxyflavanone (CFc000336676)

MOL for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

3D MOL for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

3D SDF for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

3D-SDF for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

PDB for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

3D PDB for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

SMILES for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

INCHI for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

Structure for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)

3D Structure for CFc000336676 (3,5,7-Trihydroxy-4',8-dimethoxyflavanone)