ChemFOnt: Showing chemical card for {4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid (CFc000117365)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:56 UTC

Chemfont ID

CFc000117365

Molecule Identification

Common Name

{4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid

Definition

{4-[(e)-2-(4-methoxy-6-oxo-3,6-dihydro-2h-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-[(e)-2-(4-hydroxyphenyl)ethenyl]-4-methoxy-5,6-dihydro-2h-pyran-2-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-[(e)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonate	Generator
{4-[(e)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulphonate	Generator
{4-[(e)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₄O₇S

Average Molecular Weight

326.32

Monoisotopic Molecular Weight

326.046023965

IUPAC Name

{4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(E)-2-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=C(OS(O)(=O)=O)C=C1)C1CC(OC)=CC(=O)O1

InChI Identifier

InChI=1S/C14H14O7S/c1-19-13-8-12(20-14(15)9-13)7-4-10-2-5-11(6-3-10)21-22(16,17)18/h2-7,9,12H,8H2,1H3,(H,16,17,18)/b7-4+

InChI Key

YMDCATVURONSJS-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Kavalactones

Sub Class

Not Available

Direct Parent

Kavalactones

Alternative Parents

Substituents

Kavalactone
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Dihydropyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Organic sulfuric acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136956)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	1.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.33 m³·mol⁻¹	ChemAxon
Polarizability	31.22 Å³	ChemAxon
Number of Rings	2	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

HMDB0136956

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 {4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid (CFc000117365)

MOL for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

PDB for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

Structure for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000117365 ({4-[(E)-2-(4-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethenyl]phenyl}oxidanesulfonic acid)