ChemFOnt: Showing chemical card for {4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000111034)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:30:33 UTC

Chemfont ID

CFc000111034

Molecule Identification

Common Name

{4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid

Definition

{4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-2-en-1-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-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₁₆O₈S

Average Molecular Weight

380.37

Monoisotopic Molecular Weight

380.056588649

IUPAC Name

{4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

CC1=C(O)C(C(=O)C=CC2=CC=C(OS(O)(=O)=O)C=C2)=C(O)C(C)=C1O

InChI Identifier

InChI=1S/C17H16O8S/c1-9-15(19)10(2)17(21)14(16(9)20)13(18)8-5-11-3-6-12(7-4-11)25-26(22,23)24/h3-8,19-21H,1-2H3,(H,22,23,24)

InChI Key

GHBDKALMZYHCTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Phenylsulfate
Acylphloroglucinol derivative
Arylsulfate
Phloroglucinol derivative
Xylenol
Benzenetriol
Phenoxy compound
P-cresol
Styrene
M-xylene
Xylene
Aryl ketone
Benzoyl
O-cresol
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Acryloyl-group
Vinylogous acid
Enone
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated ketone
Ketone
Polyol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130625)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.04	ALOGPS
logP	4.53	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.87 m³·mol⁻¹	ChemAxon
Polarizability	37.06 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

HMDB0130625

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089436

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-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000111034)

MOL for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000111034 ({4-[3-oxo-3-(2,4,6-trihydroxy-3,5-dimethylphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid)