ChemFOnt: Showing chemical card for 6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000122884)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:48:18 UTC

Chemfont ID

CFc000122884

Molecule Identification

Common Name

6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(2-{4-[(1e)-1,2-diphenylbut-1-en-1-yl]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-[(1e)-1,2-diphenylbut-1-en-1-yl]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-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₃₀O₉

Average Molecular Weight

534.561

Monoisotopic Molecular Weight

534.188982546

IUPAC Name

6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C(\C1=CC=CC=C1)C1=CC=C(OCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H30O9/c1-2-22(18-9-5-3-6-10-18)24(19-11-7-4-8-12-19)20-13-15-21(16-14-20)37-17-23(31)38-30-27(34)25(32)26(33)28(39-30)29(35)36/h3-16,25-28,30,32-34H,2,17H2,1H3,(H,35,36)/b24-22+

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142475)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	3.95	ALOGPS
logP	3.86	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	10	ChemAxon
Refractivity	148.79 m³·mol⁻¹	ChemAxon
Polarizability	55.43 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

HMDB0142475

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-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000122884)

MOL for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000122884 (6-[(2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)