ChemFOnt: Showing chemical card for [4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid (CFc000109999)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:03 UTC

Chemfont ID

CFc000109999

Molecule Identification

Common Name

[4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid

Definition

[4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4h-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-methyl-4h-chromen-4-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-(5-Hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonate	Generator
[4-(5-Hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulphonate	Generator
[4-(5-Hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₆O₉S

Average Molecular Weight

408.38

Monoisotopic Molecular Weight

408.051503269

IUPAC Name

[4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid

Traditional Name

[4-(5-hydroxy-7-methoxy-8-methyl-4-oxochromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C)C2=C(C(O)=C1)C(=O)C(=CO2)C1=CC(OC)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C18H16O9S/c1-9-14(24-2)7-12(19)16-17(20)11(8-26-18(9)16)10-4-5-13(15(6-10)25-3)27-28(21,22)23/h4-8,19H,1-3H3,(H,21,22,23)

InChI Key

CITXKNZSNQXZFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

3p-methoxyisoflavone
7-o-methylisoflavone
Hydroxyisoflavonoid
Isoflavone
Chromone
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Sulfuric acid monoester
Pyran
Monocyclic benzene moiety
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129590)

Plant

Plant (HMDB: HMDB0129590)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.02	ALOGPS
logP	3.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.66 m³·mol⁻¹	ChemAxon
Polarizability	39.11 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

HMDB0129590

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088441

KNApSAcK ID

Not Available

Chemspider ID

74852611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835836

PDB ID

Not Available

ChEBI ID

185072

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid (CFc000109999)

MOL for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D MOL for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D SDF for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D-SDF for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

PDB for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D PDB for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

SMILES for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

INCHI for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

Structure for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D Structure for CFc000109999 ([4-(5-hydroxy-7-methoxy-8-methyl-4-oxo-4H-chromen-3-yl)-2-methoxyphenyl]oxidanesulfonic acid)