ChemFOnt: Showing chemical card for 2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid (CFc000118058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:59 UTC

Chemfont ID

CFc000118058

Molecule Identification

Common Name

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

Definition

2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic 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 Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₈H₁₇NO₇

Average Molecular Weight

359.334

Monoisotopic Molecular Weight

359.100501891

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H17NO7/c1-25-11-5-3-4-10(8-11)6-7-14(20)19-12-9-13(26-2)16(21)17(22)15(12)18(23)24/h3-9,21-22H,1-2H3,(H,19,20)(H,23,24)

InChI Key

PAJDUEZTFJSAIV-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

P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Methoxyaniline
Anisole
Benzoyl
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137649)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	15.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.24 m³·mol⁻¹	ChemAxon
Polarizability	36.3 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

HMDB0137649

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 2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid (CFc000118058)

MOL for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

3D MOL for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

3D SDF for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

3D-SDF for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

PDB for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

3D PDB for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

SMILES for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

INCHI for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

Structure for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)

3D Structure for CFc000118058 (2,3-dihydroxy-6-{[1-hydroxy-3-(3-methoxyphenyl)prop-2-en-1-ylidene]amino}-4-methoxybenzoic acid)