ChemFOnt: Showing chemical card for 6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid (CFc000106658)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:10 UTC

Chemfont ID

CFc000106658

Molecule Identification

Common Name

6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid

Definition

6-(2,4-dihydroxyphenyl)-2-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol. It is generated by EC.3.7.1. enzyme via a keto-hydrolysis-pattern5 reaction. This keto-hydrolysis-pattern5 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(2,4-Dihydroxyphenyl)-2-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylate	Generator

Chemical Formula

C₂₈H₂₆O₈

Average Molecular Weight

490.508

Monoisotopic Molecular Weight

490.162767797

IUPAC Name

6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid

Traditional Name

6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=C(C2C=C(C)CC(C2C(O)=O)C2=C(O)C=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C28H26O8/c1-14-8-20(19-7-6-18(30)13-23(19)32)26(28(35)36)21(9-14)27-24(33)10-15(11-25(27)34)2-3-16-4-5-17(29)12-22(16)31/h2-7,9-13,20-21,26,29-34H,8H2,1H3,(H,35,36)/b3-2+

InChI Key

PNSPTPXDNQJGHX-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126249)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	3.73	ALOGPS
logP	5.13	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.87 m³·mol⁻¹	ChemAxon
Polarizability	51.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0126249

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085124

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

131832684

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid (CFc000106658)

MOL for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

3D MOL for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

3D SDF for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

3D-SDF for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

PDB for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

3D PDB for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

SMILES for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

INCHI for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

Structure for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)

3D Structure for CFc000106658 (6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid)