ChemFOnt: Showing chemical card for 6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000106684)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:12 UTC

Chemfont ID

CFc000106684

Molecule Identification

Common Name

6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[6-(2,4-dihydroxyphenyl)-2-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-(2,4-dihydroxyphenyl)-2-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carboxylic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aliphatic-acyl-O-glucuronidation reaction. This aliphatic-acyl-O-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[6-(2,4-Dihydroxyphenyl)-2-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₄H₃₄O₁₄

Average Molecular Weight

666.632

Monoisotopic Molecular Weight

666.194855775

IUPAC Name

6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-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)OC2OC(C(O)C(O)C2O)C(O)=O)C2=C(O)C=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C34H34O14/c1-14-8-20(19-7-6-18(36)13-23(19)38)26(33(46)48-34-30(43)28(41)29(42)31(47-34)32(44)45)21(9-14)27-24(39)10-15(11-25(27)40)2-3-16-4-5-17(35)12-22(16)37/h2-7,9-13,20-21,26,28-31,34-43H,8H2,1H3,(H,44,45)/b3-2+

InChI Key

VZIZYECOMULQAT-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

1-o-glucuronide
O-glucuronide
Stilbene
Glucuronic acid or derivatives
Hexose monosaccharide
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Hydroxy acid
Pyran
Monocyclic benzene moiety
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126275)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.99	ALOGPS
logP	3.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	254.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.17 m³·mol⁻¹	ChemAxon
Polarizability	67.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0126275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085150

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

131832708

PDB ID

Not Available

ChEBI ID

190812

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000106684)

MOL for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000106684 (6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-methylcyclohex-3-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)