ChemFOnt: Showing chemical card for {[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid (CFc000118145)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:41:07 UTC

Chemfont ID

CFc000118145

Molecule Identification

Common Name

{[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid

Definition

{[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-3-yl]methoxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydro-2h-1-benzopyran-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonate	Generator
{[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulphonate	Generator
{[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₇H₁₆O₁₀S

Average Molecular Weight

412.37

Monoisotopic Molecular Weight

412.046417889

IUPAC Name

{[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid

Traditional Name

[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-1-benzopyran-3-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H16O10S/c1-25-13-3-2-9(4-11(13)19)17(8-27-28(22,23)24)7-26-14-6-10(18)5-12(20)15(14)16(17)21/h2-6,18-20H,7-8H2,1H3,(H,22,23,24)

InChI Key

CIHKIVULROMGMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-hydroxy,4'-methoxyisoflavonoids

Alternative Parents

Substituents

3'-hydroxy,4'-methoxyisoflavonoid
Isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Isoflavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Phenol ether
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137736)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	0.42	ALOGPS
logP	1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.41 m³·mol⁻¹	ChemAxon
Polarizability	37.93 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

HMDB0137736

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid (CFc000118145)

MOL for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

3D MOL for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

3D SDF for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

3D-SDF for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

PDB for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

3D PDB for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

SMILES for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

INCHI for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

Structure for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)

3D Structure for CFc000118145 ({[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methoxy}sulfonic acid)