ChemFOnt: Showing chemical card for {4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid (CFc000133087)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:04:31 UTC

Chemfont ID

CFc000133087

Molecule Identification

Common Name

{4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid

Definition

{4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid 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. Based on a literature review a significant number of articles have been published on {4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₆H₁₆O₉S

Average Molecular Weight

384.36

Monoisotopic Molecular Weight

384.051503269

IUPAC Name

{4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)=C(O)C(=C1)C(=O)C(C)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C16H16O9S/c1-8(9-3-5-10(6-4-9)25-26(21,22)23)13(17)11-7-12(24-2)15(19)16(20)14(11)18/h3-8,18-20H,1-2H3,(H,21,22,23)

InChI Key

DAVRROHPCCENIT-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
Methoxyphenol
Arylsulfate
4-alkoxyphenol
Phenylketone
Benzenetriol
Pyrogallol derivative
Phenylpropane
5-unsubstituted pyrrogallol
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenol ether
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Ether
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	0.91	ALOGPS
logP	2.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.14 m³·mol⁻¹	ChemAxon
Polarizability	35.13 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

HMDB0152679

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-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid (CFc000133087)

MOL for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000133087 ({4-[1-oxo-1-(2,3,4-trihydroxy-5-methoxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid)