ChemFOnt: Showing chemical card for {2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid (CFc000109800)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:45 UTC

Chemfont ID

CFc000109800

Molecule Identification

Common Name

{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid

Definition

{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(3,4-dihydroxyphenyl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione. 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
{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonate	Generator
{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulphonate	Generator
{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₄O₉S

Average Molecular Weight

406.36

Monoisotopic Molecular Weight

406.035853205

IUPAC Name

{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H14O9S/c1-25-18-11(3-5-16-12(18)6-7-26-16)15(21)9-14(20)10-2-4-13(19)17(8-10)27-28(22,23)24/h2-8,19H,9H2,1H3,(H,22,23,24)

InChI Key

XLNZTNWNRBBGBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Alkyl-phenylketone
Phenylsulfate
Butyrophenone
Arylsulfate
Phenylketone
Benzofuran
Phenoxy compound
Anisole
Aryl ketone
Benzoyl
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1,3-diketone
Sulfuric acid ester
1,3-dicarbonyl compound
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Sulfate-ester
Heteroaromatic compound
Furan
Organic sulfuric acid or derivatives
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129391)

Plant

Plant (HMDB: HMDB0129391)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	1.31	ALOGPS
logP	0.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.88 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0129391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088242

KNApSAcK ID

Not Available

Chemspider ID

74852579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835641

PDB ID

Not Available

ChEBI ID

185312

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid (CFc000109800)

MOL for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

PDB for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

Structure for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000109800 ({2-hydroxy-5-[3-(4-methoxy-1-benzofuran-5-yl)-3-oxopropanoyl]phenyl}oxidanesulfonic acid)