ChemFOnt: Showing chemical card for [3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid (CFc000109805)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:46 UTC

Chemfont ID

CFc000109805

Molecule Identification

Common Name

[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid

Definition

[3-(2h-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(2h-1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-methoxy-1-benzofuran-5-yl)propan-1-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-(2H-1,3-Benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonate	Generator
[3-(2H-1,3-Benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulphonate	Generator
[3-(2H-1,3-Benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulphonic acid	Generator

Chemical Formula

C₁₉H₁₆O₉S

Average Molecular Weight

420.39

Monoisotopic Molecular Weight

420.051503269

IUPAC Name

[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxysulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C=CC2=C1C=CO2)C(CC(=O)C1=CC2=C(OCO2)C=C1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H16O9S/c1-24-19-12(3-5-15-13(19)6-7-25-15)17(28-29(21,22)23)9-14(20)11-2-4-16-18(8-11)27-10-26-16/h2-8,17H,9-10H2,1H3,(H,21,22,23)

InChI Key

KSJBIDMLIBLRBW-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
Butyrophenone
Benzodioxole
Benzofuran
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Heteroaromatic compound
Furan
Organic sulfuric acid or derivatives
Ketone
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129396)

Plant

Plant (HMDB: HMDB0129396)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.21 m³·mol⁻¹	ChemAxon
Polarizability	38.93 Å³	ChemAxon
Number of Rings	4	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

HMDB0129396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088247

KNApSAcK ID

Not Available

Chemspider ID

74852582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131835646

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid (CFc000109805)

MOL for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D MOL for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D SDF for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D-SDF for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

PDB for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D PDB for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

SMILES for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

INCHI for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

Structure for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)

3D Structure for CFc000109805 ([3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid)