ChemFOnt: Showing chemical card for 3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid (CFc000105995)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:11 UTC

Chemfont ID

CFc000105995

Molecule Identification

Common Name

3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid

Definition

3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,4,5-trihydroxy-3-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2,4,5-Trihydroxy-3-methoxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₀H₁₀O₆

Average Molecular Weight

226.184

Monoisotopic Molecular Weight

226.047738042

IUPAC Name

3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid

Traditional Name

3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C10H10O6/c1-16-10-8(14)5(2-3-7(12)13)4-6(11)9(10)15/h2-4,11,14-15H,1H3,(H,12,13)

InChI Key

NYPDOMTZONGPJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ubiquinols. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinols

Alternative Parents

Substituents

Ubiquinol skeleton
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Methoxyphenol
Hydroxyquinol derivative
Phenoxy compound
Styrene
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0125586)

Source

Endogenous

Endogenous (HMDB: HMDB0125586)

Animal

Animal (HMDB: HMDB0125586)

Exogenous

Food

Food (HMDB: HMDB0125586)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0125586)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0125586)

Lipid metabolism pathway (HMDB: HMDB0125586)

Cellular process

Cell signaling (HMDB: HMDB0125586)

Biochemical process

Lipid transport (HMDB: HMDB0125586)

Role

Biological role

Energy source (HMDB: HMDB0125586)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.02 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.07	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.47 m³·mol⁻¹	ChemAxon
Polarizability	21.09 Å³	ChemAxon
Number of Rings	1	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

HMDB0125586

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084465

KNApSAcK ID

Not Available

Chemspider ID

74851746

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-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid (CFc000105995)

MOL for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D MOL for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D SDF for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

PDB for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D PDB for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

SMILES for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

INCHI for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

Structure for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)

3D Structure for CFc000105995 (3-(2,4,5-trihydroxy-3-methoxyphenyl)prop-2-enoic acid)