ChemFOnt: Showing chemical card for 3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CFc000116160)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:38:06 UTC

Chemfont ID

CFc000116160

Molecule Identification

Common Name

3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

Definition

3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid. It is generated by cyp2c9 enzyme via a hydroxylation-of-benzene-ortho-to-edg reaction. This hydroxylation-of-benzene-ortho-to-edg occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2,4-Dihydroxy-3,5-dimethoxyphenyl)prop-2-enoate	Generator

Chemical Formula

C₁₁H₁₂O₆

Average Molecular Weight

240.211

Monoisotopic Molecular Weight

240.063388106

IUPAC Name

3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

Traditional Name

3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H12O6/c1-16-7-5-6(3-4-8(12)13)9(14)11(17-2)10(7)15/h3-5,14-15H,1-2H3,(H,12,13)

InChI Key

WEBKRCVNSLAGCR-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
Cinnamic acid
Coumaric acid or derivatives
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Resorcinol
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
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: HMDB0135751)

Plant

Plant (HMDB: HMDB0135751)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.84 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.21	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.95 m³·mol⁻¹	ChemAxon
Polarizability	23.06 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

HMDB0135751

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092715

KNApSAcK ID

Not Available

Chemspider ID

74853941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85743583

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-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CFc000116160)

MOL for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

3D MOL for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

3D SDF for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

3D-SDF for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

PDB for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

3D PDB for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

SMILES for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

INCHI for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

Structure for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)

3D Structure for CFc000116160 (3-(2,4-dihydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid)