ChemFOnt: Showing chemical card for 2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid (CFc000124028)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:02 UTC

Chemfont ID

CFc000124028

Molecule Identification

Common Name

2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid

Definition

2-(1-{[(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(1-{[(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-hydroxycyclopropyl)acetic acid. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-{[(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetate	Generator
2-(1-{[(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulphanyl]methyl}-2-(sulphooxy)cyclopropyl)acetate	Generator
2-(1-{[(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulphanyl]methyl}-2-(sulphooxy)cyclopropyl)acetic acid	Generator

Chemical Formula

C₃₅H₃₆ClNO₇S₂

Average Molecular Weight

682.24

Monoisotopic Molecular Weight

681.1621726

IUPAC Name

2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid

Traditional Name

(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)C(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC(O)=O)CC1OS(O)(=O)=O

InChI Identifier

InChI=1S/C35H36ClNO7S2/c1-34(2,40)29-9-4-3-7-24(29)13-17-31(45-22-35(21-33(38)39)20-32(35)44-46(41,42)43)26-8-5-6-23(18-26)10-15-28-16-12-25-11-14-27(36)19-30(25)37-28/h3-12,14-16,18-19,31-32,40H,13,17,20-22H2,1-2H3,(H,38,39)(H,41,42,43)/b15-10+

InChI Key

MYHPDSPIXCETCL-XNTDXEJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Haloquinoline
Chloroquinoline
Quinoline
Phenylpropane
Styrene
Thia fatty acid
Hydroxy fatty acid
Aryl chloride
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Pyridine
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Aryl halide
Tertiary alcohol
Organic sulfuric acid or derivatives
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Organonitrogen compound
Organochloride
Hydrocarbon derivative
Organohalogen compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143619)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.6e-05 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.57	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	3.07	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.02 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.01 m³·mol⁻¹	ChemAxon
Polarizability	72.51 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

HMDB0143619

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 2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid (CFc000124028)

MOL for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

3D MOL for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

3D SDF for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

3D-SDF for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

PDB for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

3D PDB for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

SMILES for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

INCHI for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

Structure for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)

3D Structure for CFc000124028 (2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}-2-(sulfooxy)cyclopropyl)acetic acid)