ChemFOnt: Showing chemical card for 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid (CFc000224181)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:26 UTC

Chemfont ID

CFc000224181

Molecule Identification

Common Name

2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid

Definition

3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-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 3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl b-D-glucopyranosiduronate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl b-D-glucopyranosiduronic acid	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl β-D-glucopyranosiduronate	Generator
2-Methoxy-4-(2-(methylamino)propyl)phenyl β-D-glucopyranosiduronic acid	Generator

Chemical Formula

C₁₇H₂₅NO₈

Average Molecular Weight

371.386

Monoisotopic Molecular Weight

371.158016769

IUPAC Name

3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{2-methoxy-4-[2-(methylamino)propyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(C)CC1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C17H25NO8/c1-8(18-2)6-9-4-5-10(11(7-9)24-3)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h4-5,7-8,12-15,17-21H,6H2,1-3H3,(H,22,23)

InChI Key

HCHNINKPRWVEFF-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
O-glycosyl compound
Amphetamine or derivatives
Phenylpropane
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Beta-hydroxy acid
Aralkylamine
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Monocyclic benzene moiety
Amino acid or derivatives
Secondary alcohol
Amino acid
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.94 m³·mol⁻¹	ChemAxon
Polarizability	37.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244645

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57487249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74835106

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid (CFc000224181)

MOL for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D MOL for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D SDF for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D-SDF for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

PDB for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D PDB for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

SMILES for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

INCHI for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

Structure for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)

3D Structure for CFc000224181 (2-Methoxy-4-(2-(methylamino)propyl)phenyl beta-D-glucopyranosiduronic acid)