ChemFOnt: Showing chemical card for {[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium (CFc000123999)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:00 UTC

Chemfont ID

CFc000123999

Molecule Identification

Common Name

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium

Definition

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-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]-4-hydroxyphenyl}-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-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-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-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium

Traditional Name

{[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium

CAS Registry Number

Not Available

SMILES

C[S+](CC1(CC(O)=O)CC1)C(CCC1=CC=CC=C1C(C)(C)O)C1=CC=C(O)C(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

InChI Identifier

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

InChI Key

PHWKETBKMOSKIP-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Chloroquinoline
Haloquinoline
Quinoline
Phenylpropane
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Aromatic alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143590)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	7.46	ALOGPS
logP	6.8	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	3.09	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	175 m³·mol⁻¹	ChemAxon
Polarizability	68.36 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

HMDB0143590

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-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium (CFc000123999)

MOL for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D MOL for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D SDF for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D-SDF for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

PDB for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D PDB for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

SMILES for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

INCHI for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

Structure for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)

3D Structure for CFc000123999 ({[1-(carboxymethyl)cyclopropyl]methyl}(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]-4-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)methylsulfanium)