ChemFOnt: Showing chemical card for 2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000118097)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:41:03 UTC

Chemfont ID

CFc000118097

Molecule Identification

Common Name

2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid

Definition

2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxybenzoic 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-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₂₀H₂₀N₂O₉

Average Molecular Weight

432.385

Monoisotopic Molecular Weight

432.116880232

IUPAC Name

2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid

Traditional Name

{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=NC2=CC(OC)=C(O)C=C2C(O)=NCC(O)=O)=CC(O)=C1O

InChI Identifier

InChI=1S/C20H20N2O9/c1-30-15-8-12(11(7-13(15)23)20(29)21-9-18(26)27)22-17(25)4-3-10-5-14(24)19(28)16(6-10)31-2/h3-8,23-24,28H,9H2,1-2H3,(H,21,29)(H,22,25)(H,26,27)

InChI Key

NPSHJCSRIORVLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Methoxyphenol
Methoxyaniline
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137688)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.32	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	15.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.54 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137688

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-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000118097)

MOL for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D MOL for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D SDF for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D-SDF for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

PDB for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D PDB for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

SMILES for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

INCHI for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

Structure for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D Structure for CFc000118097 (2-{[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-5-hydroxy-4-methoxyphenyl)(hydroxy)methylidene]amino}acetic acid)