ChemFOnt: Showing chemical card for 3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CFc000118935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:42:19 UTC

Chemfont ID

CFc000118935

Molecule Identification

Common Name

3-(3,4-dimethoxyphenyl)prop-2-enoic acid

Definition

3-(3,4-dimethoxyphenyl)prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dimethoxyphenyl)-1-(2,3,4,5,6-pentahydroxyphenyl)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-(3,4-Dimethoxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₁H₁₂O₄

Average Molecular Weight

208.213

Monoisotopic Molecular Weight

208.073558866

IUPAC Name

3-(3,4-dimethoxyphenyl)prop-2-enoic acid

Traditional Name

3-(3,4-dimethoxyphenyl)prop-2-enoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)

InChI Key

HJBWJAPEBGSQPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0138526)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.82	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.99 m³·mol⁻¹	ChemAxon
Polarizability	21.38 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

HMDB0138526

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093053

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

16848

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CFc000118935)

MOL for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

3D MOL for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

3D SDF for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

PDB for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

3D PDB for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

SMILES for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

INCHI for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

Structure for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)

3D Structure for CFc000118935 (3-(3,4-dimethoxyphenyl)prop-2-enoic acid)