ChemFOnt: Showing chemical card for 2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid (CFc000122455)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:39 UTC

Chemfont ID

CFc000122455

Molecule Identification

Common Name

2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid

Definition

2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4h-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4h-chromen-2-yl]-2-(2-hydroxyethoxy)phenoxy}acetic acid. 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
2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetate	Generator
2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulphooxy)ethoxy]phenoxy}acetate	Generator
2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulphooxy)ethoxy]phenoxy}acetic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₄S

Average Molecular Weight

528.44

Monoisotopic Molecular Weight

528.057376498

IUPAC Name

2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid

Traditional Name

4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxochromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

OCCOC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OCCOS(O)(=O)=O)=C(OCC(O)=O)C=C1

InChI Identifier

InChI=1S/C21H20O14S/c22-3-4-31-12-8-13(23)18-16(9-12)35-21(20(27)19(18)26)11-1-2-14(33-10-17(24)25)15(7-11)32-5-6-34-36(28,29)30/h1-2,7-9,22-23,27H,3-6,10H2,(H,24,25)(H,28,29,30)

InChI Key

YIEFUVMMNPMADR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
Hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Phenoxyacetate
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Sulfate-ester
Sulfuric acid monoester
Pyran
Monocyclic benzene moiety
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142046)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	0.43	ALOGPS
logP	-1.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	118.97 m³·mol⁻¹	ChemAxon
Polarizability	50.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0142046

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 2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid (CFc000122455)

MOL for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

3D MOL for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

3D SDF for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

3D-SDF for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

PDB for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

3D PDB for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

SMILES for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

INCHI for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

Structure for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)

3D Structure for CFc000122455 (2-{4-[3,5-dihydroxy-7-(2-hydroxyethoxy)-4-oxo-4H-chromen-2-yl]-2-[2-(sulfooxy)ethoxy]phenoxy}acetic acid)