ChemFOnt: Showing chemical card for 6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165684)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:18 UTC

Chemfont ID

CFc000165684

Molecule Identification

Common Name

6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[1-Carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[1-Carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulphinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[1-Carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulphinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₄N₂O₁₁S

Average Molecular Weight

582.62

Monoisotopic Molecular Weight

582.188331097

IUPAC Name

6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O)S(=O)C1=CC=CC=C1NCCN(C)C

InChI Identifier

InChI=1S/C26H34N2O11S/c1-28(2)13-12-27-16-6-4-5-7-17(16)40(36)23(14-8-10-15(37-3)11-9-14)22(25(34)35)39-26-20(31)18(29)19(30)21(38-26)24(32)33/h4-11,18-23,26-27,29-31H,12-13H2,1-3H3,(H,32,33)(H,34,35)

InChI Key

DCRQZWRJTZJFJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Hexose monosaccharide
Glycosyl compound
3-phenylpropanoic-acid
O-glycosyl compound
Benzyl sulfoxide
Phenyl sulfoxide
Phenoxy compound
Anisole
Methoxybenzene
Phenylalkylamine
Aniline or substituted anilines
Phenol ether
Beta-hydroxy acid
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Sulfoxide
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
Sulfinyl compound
Secondary amine
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organopnictogen compound
Alcohol
Organonitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic nitrogen 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	1.33 g/L	ALOGPS
logP	1.41	ALOGPS
logP	-3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.47	ChemAxon
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	195.32 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.78 m³·mol⁻¹	ChemAxon
Polarizability	57.51 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

HMDB0185414

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-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165684)

MOL for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165684 (6-[1-carboxy-2-(2-{[2-(dimethylamino)ethyl]amino}benzenesulfinyl)-2-(4-methoxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)