ChemFOnt: Showing chemical card for {[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid (CFc000122916)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:48:21 UTC

Chemfont ID

CFc000122916

Molecule Identification

Common Name

{[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid

Definition

{[(3z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[(1z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-3-hydroxy-2-phenylbut-1-en-1-yl]phenol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonate	Generator
{[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulphonate	Generator
{[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₆H₂₉NO₆S

Average Molecular Weight

483.58

Monoisotopic Molecular Weight

483.171558832

IUPAC Name

{[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid

Traditional Name

[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(OS(O)(=O)=O)C(=C(\C1=CC=C(OCCN(C)C)C=C1)C1=CC(O)=CC=C1)\C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29NO6S/c1-19(33-34(29,30)31)25(20-8-5-4-6-9-20)26(22-10-7-11-23(28)18-22)21-12-14-24(15-13-21)32-17-16-27(2)3/h4-15,18-19,28H,16-17H2,1-3H3,(H,29,30,31)/b26-25+

InChI Key

DUSYBMSSPVQBTE-OCEACIFDSA-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
Diphenylmethane
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142507)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	2.4	ALOGPS
logP	3.32	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	142 m³·mol⁻¹	ChemAxon
Polarizability	50.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0142507

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 {[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid (CFc000122916)

MOL for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

3D MOL for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

3D SDF for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

PDB for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

3D PDB for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

SMILES for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

INCHI for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

Structure for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)

3D Structure for CFc000122916 ({[(3Z)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(3-hydroxyphenyl)-3-phenylbut-3-en-2-yl]oxy}sulfonic acid)