ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid (CFc000122878)

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

CFc000122878

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{2-[(1z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[(1z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₃₅NO₈

Average Molecular Weight

549.62

Monoisotopic Molecular Weight

549.236267091

IUPAC Name

3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C(/C1=CC=C(OCCNC)C=C1)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H35NO8/c1-3-22(19-9-5-4-6-10-19)25(20-13-15-21(16-14-20)38-18-17-32-2)23-11-7-8-12-24(23)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-22-

InChI Key

VOCOUIYZVLRUSZ-LVWGJNHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Diphenylmethane
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Phenylpropane
Phenol ether
Phenoxy compound
Alkyl aryl ether
Beta-hydroxy acid
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Hydroxy acid
Monosaccharide
Amino acid
Amino acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organooxygen compound
Carbonyl group
Organonitrogen compound
Organic oxide
Alcohol
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142469)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.19	ALOGPS
logP	1.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.13 m³·mol⁻¹	ChemAxon
Polarizability	59.13 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0142469

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 3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid (CFc000122878)

MOL for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000122878 (3,4,5-trihydroxy-6-{2-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid)