ChemFOnt: Showing chemical card for 6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000125078)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:51:39 UTC

Chemfont ID

CFc000125078

Molecule Identification

Common Name

6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetic 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-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₂₅ClO₉

Average Molecular Weight

540.95

Monoisotopic Molecular Weight

540.1187101

IUPAC Name

6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(=O)COC2=CC=C(C=C2)C(=C(Cl)C2=CC=CC=C2)C2=CC=CC=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C28H25ClO9/c29-22(18-9-5-2-6-10-18)21(16-7-3-1-4-8-16)17-11-13-19(14-12-17)36-15-20(30)37-28-25(33)23(31)24(32)26(38-28)27(34)35/h1-14,23-26,28,31-33H,15H2,(H,34,35)

InChI Key

YPZPBNUGTRRKNU-UHFFFAOYSA-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

O-glucuronide
1-o-glucuronide
Stilbene
Diphenylmethane
Glucuronic acid or derivatives
Hexose monosaccharide
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Oxane
Hydroxy acid
Pyran
Monosaccharide
Benzenoid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Chloroalkene
Haloalkene
Ether
Organoheterocyclic compound
Vinyl halide
Polyol
Vinyl chloride
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0144669)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.27	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.63 m³·mol⁻¹	ChemAxon
Polarizability	54.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0144669

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

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-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000125078)

MOL for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000125078 (6-({2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)