ChemFOnt: Showing chemical card for {3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid (CFc000125233)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:51:53 UTC

Chemfont ID

CFc000125233

Molecule Identification

Common Name

{3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid

Definition

{3-[1-(4-hydroxy-2-oxo-2h-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3-[1-(3-hydroxyphenyl)propyl]-2h-chromen-2-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
{3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonate	Generator
{3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulphonate	Generator
{3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₆O₇S

Average Molecular Weight

376.38

Monoisotopic Molecular Weight

376.061674029

IUPAC Name

{3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C1=CC(OS(O)(=O)=O)=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

InChI Identifier

InChI=1S/C18H16O7S/c1-2-13(11-6-5-7-12(10-11)25-26(21,22)23)16-17(19)14-8-3-4-9-15(14)24-18(16)20/h3-10,13,19H,2H2,1H3,(H,21,22,23)

InChI Key

VAGBIKIOAPCNNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

4-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenylpropane
Phenoxy compound
Pyranone
Monocyclic benzene moiety
Pyran
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0144824)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	0.68	ALOGPS
logP	2.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.62 m³·mol⁻¹	ChemAxon
Polarizability	36 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

HMDB0144824

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 {3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid (CFc000125233)

MOL for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

PDB for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

Structure for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000125233 ({3-[1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}oxidanesulfonic acid)