ChemFOnt: Showing chemical card for 6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000124000)

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

CFc000124000

Molecule Identification

Common Name

6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(1-{[(1-{5-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]-2-hydroxyphenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid. 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
6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulphanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulphanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₄ClNO₁₀S

Average Molecular Weight

778.31

Monoisotopic Molecular Weight

777.2374455

IUPAC Name

6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(C(CCC2=CC=CC=C2C(C)(C)O)SCC2(CC(O)=O)CC2)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C41H44ClNO10S/c1-40(2,51)29-6-4-3-5-24(29)11-16-32(54-22-41(17-18-41)21-33(44)45)28-19-23(7-13-27-14-10-25-9-12-26(42)20-30(25)43-27)8-15-31(28)52-39-36(48)34(46)35(47)37(53-39)38(49)50/h3-10,12-15,19-20,32,34-37,39,46-48,51H,11,16-18,21-22H2,1-2H3,(H,44,45)(H,49,50)/b13-7+

InChI Key

HGGAZHOWGQJYPQ-NTUHNPAUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Linear 1,3-diarylpropanoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Chloroquinoline
O-glycosyl compound
Glycosyl compound
Haloquinoline
Quinoline
Phenylpropane
Phenol ether
Phenoxy compound
Styrene
Beta-hydroxy acid
Thia fatty acid
Hydroxy fatty acid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Fatty acyl
Pyran
Pyridine
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Secondary alcohol
Sulfenyl compound
Azacycle
Thioether
Acetal
Dialkylthioether
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143591)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	4.54	ALOGPS
logP	5.85	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	2.86	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.87 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	203.5 m³·mol⁻¹	ChemAxon
Polarizability	82.25 Å³	ChemAxon
Number of Rings	6	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

HMDB0143591

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 6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000124000)

MOL for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000124000 (6-{2-[1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]-4-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)