ChemFOnt: Showing chemical card for {4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000117644)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:22 UTC

Chemfont ID

CFc000117644

Molecule Identification

Common Name

{4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid

Definition

{4-[(e)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(4-hydroxy-3-methoxyphenyl)-6-[(e)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]oxan-4-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-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[(e)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[(e)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₂O₉S

Average Molecular Weight

450.46

Monoisotopic Molecular Weight

450.098453462

IUPAC Name

{4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H22O9S/c1-27-20-10-14(5-7-17(20)23)19-12-15(22)11-16(29-19)6-3-13-4-8-18(21(9-13)28-2)30-31(24,25)26/h3-10,16,19,23H,11-12H2,1-2H3,(H,24,25,26)/b6-3+

InChI Key

DTTUZIZDGIBGCA-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Phenylsulfate
Arylsulfate
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137235)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	1.16	ALOGPS
logP	2.89	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.25 m³·mol⁻¹	ChemAxon
Polarizability	44.93 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0137235

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-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000117644)

MOL for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000117644 ({4-[(E)-2-[6-(4-hydroxy-3-methoxyphenyl)-4-oxooxan-2-yl]ethenyl]-2-methoxyphenyl}oxidanesulfonic acid)