ChemFOnt: Showing chemical card for 2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid (CFc000129534)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:33 UTC

Chemfont ID

CFc000129534

Molecule Identification

Common Name

2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid

Definition

2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetate	Generator

Chemical Formula

C₁₉H₁₅NO₈

Average Molecular Weight

385.328

Monoisotopic Molecular Weight

385.079766447

IUPAC Name

2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid

Traditional Name

({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=CC2=CC(C(O)=NCC(O)=O)=C1O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C19H15NO8/c1-25-18-16(23)11(19(24)20-7-15(21)22)4-10-6-13(28-17(10)18)9-2-3-12-14(5-9)27-8-26-12/h2-6,23H,7-8H2,1H3,(H,20,24)(H,21,22)

InChI Key

AJZJDVNEQJNLCR-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
Neolignan skeleton
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149125)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	38.83 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

HMDB0149125

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)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid (CFc000129534)

MOL for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D MOL for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D SDF for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D-SDF for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

PDB for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D PDB for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

SMILES for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

INCHI for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

Structure for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)

3D Structure for CFc000129534 (2-({[2-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxy-1-benzofuran-5-yl](hydroxy)methylidene}amino)acetic acid)