ChemFOnt: Showing chemical card for 2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid (CFc000118090)

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

CFc000118090

Molecule Identification

Common Name

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

Definition

2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]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 Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoate	Generator
2,3-Dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoate	Generator
2,3-Dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulphooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid	Generator

Chemical Formula

C₁₈H₁₇NO₁₁S

Average Molecular Weight

455.39

Monoisotopic Molecular Weight

455.052231545

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H17NO11S/c1-28-12-7-9(3-5-11(12)30-31(25,26)27)4-6-14(20)19-10-8-13(29-2)16(21)17(22)15(10)18(23)24/h3-8,21-22H,1-2H3,(H,19,20)(H,23,24)(H,25,26,27)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137681)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.93	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	15.02	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.21 m³·mol⁻¹	ChemAxon
Polarizability	42.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137681

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-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid (CFc000118090)

MOL for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

3D MOL for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

3D SDF for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

3D-SDF for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

PDB for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

3D PDB for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

SMILES for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

INCHI for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

Structure for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)

3D Structure for CFc000118090 (2,3-dihydroxy-6-({1-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-en-1-ylidene}amino)-4-methoxybenzoic acid)