ChemFOnt: Showing chemical card for 3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid (CFc000105994)

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

CFc000105994

Molecule Identification

Common Name

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

Definition

3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,3,4-trihydroxy-5-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-(2,3,4-Trihydroxy-5-methoxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₀H₁₀O₆

Average Molecular Weight

226.184

Monoisotopic Molecular Weight

226.047738042

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

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

InChI Key

HGNXIWQZYGPIAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids

Alternative Parents

Substituents

Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid
Methoxyphenol
5-unsubstituted pyrrogallol
4-alkoxyphenol
Pyrogallol derivative
Benzenetriol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125585)

Plant

Plant (HMDB: HMDB0125585)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.04 g/L	ALOGPS
logP	1.41	ALOGPS
logP	1.07	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-4.9	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	21.05 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

HMDB0125585

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084464

KNApSAcK ID

Not Available

Chemspider ID

74851745

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-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid (CFc000105994)

MOL for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

3D MOL for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

3D SDF for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

PDB for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

3D PDB for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

SMILES for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

INCHI for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

Structure for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)

3D Structure for CFc000105994 (3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid)