ChemFOnt: Showing chemical card for 2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid (CFc000111761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:37 UTC

Chemfont ID

CFc000111761

Molecule Identification

Common Name

2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid

Definition

2-(6-hydroxy-2h-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[2-(6-hydroxy-2h-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid. It is generated by unspecified-gutmicro enzyme via a beta-oxidation-of-carbxoylic-acid reaction. This beta-oxidation-of-carbxoylic-acid occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(6-Hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylate	Generator

Chemical Formula

C₁₆H₁₀O₆

Average Molecular Weight

298.25

Monoisotopic Molecular Weight

298.047738042

IUPAC Name

2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid

Traditional Name

2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(OC(=C2)C2=CC3=C(OCO3)C=C2O)C=C1

InChI Identifier

InChI=1S/C16H10O6/c17-11-6-15-14(20-7-21-15)5-10(11)13-4-9-3-8(16(18)19)1-2-12(9)22-13/h1-6,17H,7H2,(H,18,19)

InChI Key

UHBHDKPEPGEACI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Benzodioxole
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Furan
Heteroaromatic compound
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131352)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.68	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.92 m³·mol⁻¹	ChemAxon
Polarizability	29.86 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	No	ChemAxon

External Links

HMDB ID

HMDB0131352

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 2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid (CFc000111761)

MOL for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

3D MOL for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

3D SDF for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

3D-SDF for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

PDB for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

3D PDB for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

SMILES for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

INCHI for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

Structure for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)

3D Structure for CFc000111761 (2-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-carboxylic acid)