ChemFOnt: Showing chemical card for 3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid (CFc000108801)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:18 UTC

Chemfont ID

CFc000108801

Molecule Identification

Common Name

3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid

Definition

3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic 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-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoate	Generator

Chemical Formula

C₁₅H₁₂O₁₀

Average Molecular Weight

352.251

Monoisotopic Molecular Weight

352.043046586

IUPAC Name

3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid

Traditional Name

3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=C(C=C1OC(=O)C1=CC(O)=C(O)C(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C15H12O10/c1-24-13-8(17)2-5(14(21)22)3-9(13)25-15(23)6-4-7(16)11(19)12(20)10(6)18/h2-4,16-20H,1H3,(H,21,22)

InChI Key

CCEKTSWDCIZWQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Ubiquinol skeleton
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoate ester
Phenol ester
Salicylic acid or derivatives
5-unsubstituted pyrrogallol
Benzoic acid or derivatives
Benzoic acid
Phenol ether
Phenoxy compound
Benzoyl
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Ether
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128392)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.48 m³·mol⁻¹	ChemAxon
Polarizability	31.84 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

HMDB0128392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087247

KNApSAcK ID

Not Available

Chemspider ID

74852192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid (CFc000108801)

MOL for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

3D MOL for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

3D SDF for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

3D-SDF for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

PDB for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

3D PDB for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

SMILES for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

INCHI for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

Structure for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)

3D Structure for CFc000108801 (3-hydroxy-4-methoxy-5-(2,3,4,5-tetrahydroxybenzoyloxy)benzoic acid)