ChemFOnt: Showing chemical card for {[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium (CFc000123989)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:59 UTC

Chemfont ID

CFc000123989

Molecule Identification

Common Name

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium

Definition

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium 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-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid. It is generated by Indolethylamine N-methyltransferase (O95050) enzyme via a thioether-s-methylation reaction. This thioether-s-methylation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulphanium	Generator

Chemical Formula

C₃₆H₃₉ClNO₄S

Average Molecular Weight

617.22

Monoisotopic Molecular Weight

616.228284

IUPAC Name

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium

Traditional Name

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)C(CC(O)C1=CC=CC=C1C(C)(C)O)[S+](C)CC1(CC(O)=O)CC1

InChI Identifier

InChI=1S/C36H38ClNO4S/c1-35(2,42)30-10-5-4-9-29(30)32(39)21-33(43(3)23-36(17-18-36)22-34(40)41)26-8-6-7-24(19-26)11-15-28-16-13-25-12-14-27(37)20-31(25)38-28/h4-16,19-20,32-33,39,42H,17-18,21-23H2,1-3H3/p+1/b15-11+

InChI Key

PNBJPRMLRHKDBP-RVDMUPIBSA-O

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
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Aromatic alcohol
Organic nitrogen compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143580)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	6.66	ALOGPS
logP	5.79	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	174.49 m³·mol⁻¹	ChemAxon
Polarizability	67.99 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

HMDB0143580

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 {[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium (CFc000123989)

MOL for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D MOL for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D SDF for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D-SDF for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

PDB for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D PDB for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

SMILES for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

INCHI for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

Structure for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D Structure for CFc000123989 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)