ChemFOnt: Showing chemical card for [(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid (CFc000112994)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:26 UTC

Chemfont ID

CFc000112994

Molecule Identification

Common Name

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

Definition

[(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)phenyl]propan-1-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₀H₂₂O₁₀S

Average Molecular Weight

454.45

Monoisotopic Molecular Weight

454.093368082

IUPAC Name

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

Traditional Name

(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(COS(O)(=O)=O)=CCC1=C(O)C(C(=O)CCC2=C(O)C=C(O)C=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C20H22O10S/c1-11(10-30-31(27,28)29)2-6-14-17(24)9-18(25)19(20(14)26)15(22)7-4-12-3-5-13(21)8-16(12)23/h2-3,5,8-9,21,23-26H,4,6-7,10H2,1H3,(H,27,28,29)

InChI Key

WRQOYFDTBJJKKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone 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'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Phenylketone
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfate-ester
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132585)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	1.18	ALOGPS
logP	4.09	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.7 m³·mol⁻¹	ChemAxon
Polarizability	44.11 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

HMDB0132585

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-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid (CFc000112994)

MOL for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D MOL for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D SDF for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D-SDF for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

PDB for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D PDB for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

SMILES for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

INCHI for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

Structure for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D Structure for CFc000112994 ([(4-{3-[3-(2,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)