ChemFOnt: Showing chemical card for 6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165699)

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

CFc000165699

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CN(C)CCNC1=CC=CC=C1SC(C(O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1(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(25(36)9-7-13(28)8-10-25)19(32)23(35)38-24-18(31)16(29)17(30)20(37-24)22(33)34/h3-10,16-21,24,26,29-32,36H,11-12H2,1-2H3,(H,33,34)

InChI Key

JKGDSNBADGCCGG-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

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Aryl thioether
Phenylalkylamine
Aniline or substituted anilines
Thiophenol ether
Beta-hydroxy acid
Fatty acid ester
Secondary aliphatic/aromatic amine
Alkylarylthioether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Pyran
Fatty acyl
Benzenoid
Tertiary alcohol
Carboxylic acid ester
Tertiary amine
Secondary alcohol
Ketone
Amino acid or derivatives
Amino acid
Cyclic ketone
Tertiary aliphatic amine
Sulfenyl compound
Organoheterocyclic compound
Polyol
Acetal
Thioether
Oxacycle
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organosulfur compound
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	1.46 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-3.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	141.07 m³·mol⁻¹	ChemAxon
Polarizability	56 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

HMDB0185429

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-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165699)

MOL for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165699 (6-({3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)