ChemFOnt: Showing chemical card for {[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid (CFc000108146)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:20 UTC

Chemfont ID

CFc000108146

Molecule Identification

Common Name

{[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid

Definition

{[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonate	Generator
{[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulphonate	Generator
{[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₅H₁₆O₉S

Average Molecular Weight

372.34

Monoisotopic Molecular Weight

372.051503269

IUPAC Name

{[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid

Traditional Name

[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxysulfonic acid

CAS Registry Number

None

SMILES

OC1=CC(O)=C(CC(CC2=CC(O)=C(O)C=C2)OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C15H16O9S/c16-9-5-13(18)11(14(19)6-9)7-10(24-25(21,22)23)3-8-1-2-12(17)15(20)4-8/h1-2,4-6,10,16-20H,3,7H2,(H,21,22,23)

InChI Key

AAVDCUJTQDWYQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Benzenetriol
Phloroglucinol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127737)

Plant

Plant (HMDB: HMDB0127737)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.1 g/L	ALOGPS
logP	0.18	ALOGPS
logP	2.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	86.56 m³·mol⁻¹	ChemAxon
Polarizability	33.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0127737

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086598

KNApSAcK ID

Not Available

Chemspider ID

74851994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid (CFc000108146)

MOL for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

PDB for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

SMILES for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

INCHI for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

Structure for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000108146 ({[1-(3,4-dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-2-yl]oxy}sulfonic acid)