ChemFOnt: Showing chemical card for 3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid (CFc000118091)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:41:02 UTC

Chemfont ID

CFc000118091

Molecule Identification

Common Name

3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid

Definition

3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern1 reaction. This catechol-O-methylation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoate	Generator

Chemical Formula

C₁₉H₁₉NO₈

Average Molecular Weight

389.36

Monoisotopic Molecular Weight

389.111066576

IUPAC Name

3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid

Traditional Name

3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(C=CC(O)=NC2=CC(OC)=C(O)C(OC)=C2C(O)=O)=C1

InChI Identifier

InChI=1S/C19H19NO8/c1-26-13-8-10(4-6-12(13)21)5-7-15(22)20-11-9-14(27-2)17(23)18(28-3)16(11)19(24)25/h4-9,21,23H,1-3H3,(H,20,22)(H,24,25)

InChI Key

WBHIEPJUQMHLNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid
Methoxyaniline
Methoxybenzene
Benzoyl
Anisole
Styrene
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137682)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.3	ALOGPS
logP	1.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	15.04	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.7 m³·mol⁻¹	ChemAxon
Polarizability	39.22 Å³	ChemAxon
Number of Rings	2	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

HMDB0137682

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-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid (CFc000118091)

MOL for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

3D MOL for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

3D SDF for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

3D-SDF for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

PDB for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

3D PDB for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

SMILES for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

INCHI for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

Structure for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)

3D Structure for CFc000118091 (3-hydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}-2,4-dimethoxybenzoic acid)