ChemFOnt: Showing chemical card for 6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165668)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:17 UTC

Chemfont ID

CFc000165668

Molecule Identification

Common Name

6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₂N₂O₁₀S

Average Molecular Weight

564.61

Monoisotopic Molecular Weight

564.177766412

IUPAC Name

6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1SC2=C(C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)N(CCN(C)C)C(=O)C1O

InChI Identifier

InChI=1S/C26H32N2O10S/c1-27(2)10-11-28-16-9-8-15(37-26-20(31)18(29)19(30)22(38-26)25(34)35)12-17(16)39-23(21(32)24(28)33)13-4-6-14(36-3)7-5-13/h4-9,12,18-23,26,29-32H,10-11H2,1-3H3,(H,34,35)

InChI Key

XZHRHQZCWJWCEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Benzothiazepine
Phenoxy compound
Aryl thioether
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Alkylarylthioether
Monosaccharide
Monocyclic benzene moiety
Hydroxy acid
Oxane
Benzenoid
Pyran
Tertiary carboxylic acid amide
Carboxamide group
Amino acid
Lactam
Amino acid or derivatives
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Thioether
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-2.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.21 m³·mol⁻¹	ChemAxon
Polarizability	57.68 Å³	ChemAxon
Number of Rings	4	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

HMDB0185398

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-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165668)

MOL for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165668 (6-({5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)