ChemFOnt: Showing chemical card for {4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid (CFc000117946)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:49 UTC

Chemfont ID

CFc000117946

Molecule Identification

Common Name

{4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid

Definition

{4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-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-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonate	Generator
{4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulphonate	Generator
{4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₀O₇S

Average Molecular Weight

334.3

Monoisotopic Molecular Weight

334.014723836

IUPAC Name

{4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H10O7S/c16-10-3-6-12-13(8-10)21-14(15(12)17)7-9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

InChI Key

YHHFBKPAMSQDOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Aurone flavonoids

Sub Class

Not Available

Direct Parent

Aurone flavonoids

Alternative Parents

Substituents

Aurone
Phenylsulfate
Arylsulfate
Benzofuran
Coumaran
Phenoxy compound
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137537)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	0.69	ALOGPS
logP	2.12	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81 m³·mol⁻¹	ChemAxon
Polarizability	31.57 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

HMDB0137537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093003

KNApSAcK ID

Not Available

Chemspider ID

74854079

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 {4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid (CFc000117946)

MOL for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

PDB for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

Structure for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000117946 ({4-[(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]phenyl}oxidanesulfonic acid)