ChemFOnt: Showing chemical card for {5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000118149)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:41:07 UTC

Chemfont ID

CFc000118149

Molecule Identification

Common Name

{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

Definition

{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₁₈O₁₀S

Average Molecular Weight

414.38

Monoisotopic Molecular Weight

414.062067954

IUPAC Name

{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OS(O)(=O)=O)C=C(C=C1)C(C)(CO)C(=O)C1=C(O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C17H18O10S/c1-17(8-18,16(22)15-11(20)6-10(19)7-12(15)21)9-3-4-13(26-2)14(5-9)27-28(23,24)25/h3-7,18-21H,8H2,1-2H3,(H,23,24,25)

InChI Key

MVZIELSZXXOXJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Alpha-methyldeoxybenzoin flavonoids

Sub Class

Not Available

Direct Parent

Alpha-methyldeoxybenzoin flavonoids

Alternative Parents

Substituents

Alpha-methyldeoxybenzoin flavonoid
Stilbene
Alkyl-phenylketone
Phenylsulfate
Acylphloroglucinol derivative
Arylsulfate
Phenylpropane
Phloroglucinol derivative
Benzenetriol
Phenylketone
Anisole
Aryl alkyl ketone
Aryl ketone
Methoxybenzene
Phenoxy compound
Phenol ether
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Beta-hydroxy ketone
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Polyol
Ether
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137740)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	0.42	ALOGPS
logP	0.58	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	37.99 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

HMDB0137740

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 {5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000118149)

MOL for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000118149 ({5-[3-hydroxy-2-methyl-1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)