ChemFOnt: Showing chemical card for 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one (CFc000113258)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:49 UTC

Chemfont ID

CFc000113258

Molecule Identification

Common Name

7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Definition

7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4h-chromen-4-one is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxo-4h-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid. It is generated by EC.3.2.1.X enzyme via a glycoside-hydrolysis reaction. This glycoside-hydrolysis occurs in humans and human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Afromosin	HMDB
Afrormosin	HMDB

Chemical Formula

C₁₇H₁₄O₅

Average Molecular Weight

298.294

Monoisotopic Molecular Weight

298.084123551

IUPAC Name

7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

afrormosin

CAS Registry Number

None

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O

InChI Identifier

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3

InChI Key

KJGPBYUQZLUKLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:2506 )
7-hydroxyisoflavones (CHEBI:2506 )
isoflavones (C10199 )
Isoflavonoids (C10199 )
Isoflavonoids (LMPK12050100 )
an isoflavone (CPD-7026 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132849)

Plant

Plant (HMDB: HMDB0132849)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.5	ALOGPS
logP	2.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.65 m³·mol⁻¹	ChemAxon
Polarizability	30.86 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

HMDB0132849

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281704

PDB ID

Not Available

ChEBI ID

2506

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one (CFc000113258)

MOL for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

3D MOL for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

3D SDF for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

3D-SDF for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

PDB for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

3D PDB for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

SMILES for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

INCHI for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

Structure for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)

3D Structure for CFc000113258 (7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one)