ChemFOnt: Showing chemical card for [5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid (CFc000113750)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:33 UTC

Chemfont ID

CFc000113750

Molecule Identification

Common Name

[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

Definition

[5-(5,7-dihydroxy-4-oxo-4h-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4h-chromen-4-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonate	Generator
[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonate	Generator
[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₂O₉S

Average Molecular Weight

380.32

Monoisotopic Molecular Weight

380.02020314

IUPAC Name

[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

Traditional Name

[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C16H12O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-7,17-18H,1H3,(H,20,21,22)

InChI Key

TUEWEAXVGDUYJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Phenylsulfate
Benzopyran
Arylsulfate
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
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 (LMPK12110826 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133341)

Plant

Plant (HMDB: HMDB0133341)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	0.88	ALOGPS
logP	2.07	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.37 m³·mol⁻¹	ChemAxon
Polarizability	35.09 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

HMDB0133341

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090387

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

44258235

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid (CFc000113750)

MOL for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D MOL for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D SDF for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D-SDF for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

PDB for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D PDB for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

SMILES for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

INCHI for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

Structure for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D Structure for CFc000113750 ([5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)