ChemFOnt: Showing chemical card for 4-ethenyl-6-methoxybenzene-1,2,3-triol (CFc000106000)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:12 UTC

Chemfont ID

CFc000106000

Molecule Identification

Common Name

4-ethenyl-6-methoxybenzene-1,2,3-triol

Definition

4-ethenyl-6-methoxybenzene-1,2,3-triol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,3,4-trihydroxy-5-methoxyphenyl)prop-2-enoic acid. It is generated by Hydroxycinnamate-decarboxylase enzyme via a hydroxycinnamic-acid-decarboxylation reaction. This hydroxycinnamic-acid-decarboxylation occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₀O₄

Average Molecular Weight

182.175

Monoisotopic Molecular Weight

182.057908802

IUPAC Name

4-ethenyl-6-methoxybenzene-1,2,3-triol

Traditional Name

4-ethenyl-6-methoxybenzene-1,2,3-triol

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C9H10O4/c1-3-5-4-6(13-2)8(11)9(12)7(5)10/h3-4,10-12H,1H2,2H3

InChI Key

KDWDOYZCVUHTQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
5-unsubstituted pyrrogallol
4-alkoxyphenol
Pyrogallol derivative
Benzenetriol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125591)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.65 g/L	ALOGPS
logP	1.32	ALOGPS
logP	1.64	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.15 m³·mol⁻¹	ChemAxon
Polarizability	17.75 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

HMDB0125591

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084470

KNApSAcK ID

Not Available

Chemspider ID

74851748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-ethenyl-6-methoxybenzene-1,2,3-triol (CFc000106000)

MOL for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

3D MOL for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

3D SDF for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

3D-SDF for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

PDB for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

3D PDB for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

SMILES for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

INCHI for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

Structure for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)

3D Structure for CFc000106000 (4-ethenyl-6-methoxybenzene-1,2,3-triol)