ChemFOnt: Showing chemical card for 6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165697)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:20 UTC

Chemfont ID

CFc000165697

Molecule Identification

Common Name

6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₂₅H₃₂N₂O₁₁S

Average Molecular Weight

568.59

Monoisotopic Molecular Weight

568.172681032

IUPAC Name

6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCNC1=CC=CC=C1SC(C(O)C(O)=O)C1(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=O)C=C1

InChI Identifier

InChI=1S/C25H32N2O11S/c1-27(2)12-11-26-14-5-3-4-6-15(14)39-21(19(32)22(33)34)25(9-7-13(28)8-10-25)38-24-18(31)16(29)17(30)20(37-24)23(35)36/h3-10,16-21,24,26,29-32H,11-12H2,1-2H3,(H,33,34)(H,35,36)

InChI Key

FKNLGLMEWXIQCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Aryl thioether
Thiophenol ether
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Beta-hydroxy acid
Thia fatty acid
Hydroxy fatty acid
Alkylarylthioether
Monosaccharide
Alpha-hydroxy acid
Pyran
Oxane
Dicarboxylic acid or derivatives
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Cyclic ketone
Tertiary aliphatic amine
Ketone
Tertiary amine
Secondary alcohol
Polyol
Secondary amine
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thioether
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	0.54	ALOGPS
logP	-3.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.05 m³·mol⁻¹	ChemAxon
Polarizability	55.32 Å³	ChemAxon
Number of Rings	3	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

HMDB0185427

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-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165697)

MOL for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165697 (6-[(1-{2-carboxy-1-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxyethyl}-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)