ChemFOnt: Showing chemical card for 2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid (CFc000106897)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:31 UTC

Chemfont ID

CFc000106897

Molecule Identification

Common Name

2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid

Definition

2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,6-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl}benzene-1,2,4-triol. 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
2-(2,6-Dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylate	Generator

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.373

Monoisotopic Molecular Weight

372.120902984

IUPAC Name

2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid

Traditional Name

2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid

CAS Registry Number

None

SMILES

CC1=CC(C(C(C1)C1=CC(O)=C(O)C=C1O)C(O)=O)C1=C(O)C=CC=C1O

InChI Identifier

InChI=1S/C20H20O7/c1-9-5-11(10-7-16(24)17(25)8-15(10)23)18(20(26)27)12(6-9)19-13(21)3-2-4-14(19)22/h2-4,6-8,11-12,18,21-25H,5H2,1H3,(H,26,27)

InChI Key

PFAJJQCAHFERBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinols and derivatives. Hydroxyquinols and derivatives are compounds containing a 1,2,4-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Hydroxyquinols and derivatives

Alternative Parents

Substituents

Hydroxyquinol derivative
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126488)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.34	ALOGPS
logP	3.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.44 m³·mol⁻¹	ChemAxon
Polarizability	37.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126488

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085363

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

131832905

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid (CFc000106897)

MOL for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

3D MOL for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

3D SDF for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

3D-SDF for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

PDB for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

3D PDB for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

SMILES for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

INCHI for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

Structure for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)

3D Structure for CFc000106897 (2-(2,6-dihydroxyphenyl)-4-methyl-6-(2,4,5-trihydroxyphenyl)cyclohex-3-ene-1-carboxylic acid)