ChemFOnt: Showing chemical card for 6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000163743)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:51 UTC

Chemfont ID

CFc000163743

Molecule Identification

Common Name

6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on 6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[2-Amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₂₂N₂O₁₀

Average Molecular Weight

426.378

Monoisotopic Molecular Weight

426.127444916

IUPAC Name

6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(NC=C2C(OC2OC(C(O)C(O)C2O)C(O)=O)C(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C18H22N2O10/c1-28-6-2-3-9-7(4-6)8(5-20-9)14(10(19)16(24)25)29-18-13(23)11(21)12(22)15(30-18)17(26)27/h2-5,10-15,18,20-23H,19H2,1H3,(H,24,25)(H,26,27)

InChI Key

CBJONRHUDRJOHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
O-glucuronide
1-o-glucuronide
Serotonin
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Anisole
Alkyl aryl ether
Aralkylamine
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Monosaccharide
Substituted pyrrole
Oxane
Pyran
Pyrrole
Heteroaromatic compound
Secondary alcohol
Amino acid
Polyol
Carboxylic acid
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Organic oxide
Primary amine
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen 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	4.9 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.69	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.15 m³·mol⁻¹	ChemAxon
Polarizability	40.12 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

HMDB0183401

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-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000163743)

MOL for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000163743 (6-[2-amino-2-carboxy-1-(5-methoxy-1H-indol-3-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)