ChemFOnt: Showing chemical card for 2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid (CFc000111819)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:42 UTC

Chemfont ID

CFc000111819

Molecule Identification

Common Name

2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid

Definition

2-({[2-(2h-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(2h-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-carboxylic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetate	Generator

Chemical Formula

C₁₈H₁₃NO₇

Average Molecular Weight

355.302

Monoisotopic Molecular Weight

355.069201763

IUPAC Name

2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid

Traditional Name

({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN=C(O)C1=C(O)C2=C(OC(=C2)C2=CC3=C(OCO3)C=C2)C=C1

InChI Identifier

InChI=1S/C18H13NO7/c20-16(21)7-19-18(23)10-2-4-12-11(17(10)22)6-14(26-12)9-1-3-13-15(5-9)25-8-24-13/h1-6,22H,7-8H2,(H,19,23)(H,20,21)

InChI Key

UGEIXCQOTWBVOL-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzodioxole
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Furan
Heteroaromatic compound
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131410)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.05	ALOGPS
logP	3.04	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	0.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.24 m³·mol⁻¹	ChemAxon
Polarizability	35.97 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

HMDB0131410

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-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid (CFc000111819)

MOL for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D MOL for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D SDF for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D-SDF for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

PDB for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D PDB for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

SMILES for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

INCHI for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

Structure for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D Structure for CFc000111819 (2-({[2-(2H-1,3-benzodioxol-5-yl)-4-hydroxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)