ChemFOnt: Showing chemical card for 3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid (CFc000111753)

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

CFc000111753

Molecule Identification

Common Name

3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid

Definition

3-[2-(2h-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[2-(2h-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanal. It is generated by cyp1a2, cyp3a4, and Aldehyde oxidase (Q06278) enzymes via an aldehyde-oxidation reaction. This aldehyde-oxidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[2-(2H-1,3-Benzodioxol-5-yl)-1-benzofuran-5-yl]propanoate	Generator

Chemical Formula

C₁₈H₁₄O₅

Average Molecular Weight

310.305

Monoisotopic Molecular Weight

310.084123551

IUPAC Name

3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid

Traditional Name

3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC2=C(OC(=C2)C2=CC3=C(OCO3)C=C2)C=C1

InChI Identifier

InChI=1S/C18H14O5/c19-18(20)6-2-11-1-4-14-13(7-11)9-16(23-14)12-3-5-15-17(8-12)22-10-21-15/h1,3-5,7-9H,2,6,10H2,(H,19,20)

InChI Key

SUPUNKRYZAMAFN-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
Benzenoid
Heteroaromatic compound
Furan
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131344)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.59 m³·mol⁻¹	ChemAxon
Polarizability	33.21 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

HMDB0131344

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 3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid (CFc000111753)

MOL for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

3D MOL for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

3D SDF for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

3D-SDF for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

PDB for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

3D PDB for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

SMILES for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

INCHI for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

Structure for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)

3D Structure for CFc000111753 (3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propanoic acid)