ChemFOnt: Showing chemical card for 6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000142865)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:53 UTC

Chemfont ID

CFc000142865

Molecule Identification

Common Name

6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₈N₂O₁₁

Average Molecular Weight

484.458

Monoisotopic Molecular Weight

484.16930973

IUPAC Name

6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(CO)CC(=O)C2=C(O1)C=CC(C(=O)CC(N)COC1OC(C(O)C(O)C1O)C(O)=O)=C2N

InChI Identifier

InChI=1S/C21H28N2O11/c1-21(7-24)5-11(26)13-12(34-21)3-2-9(14(13)23)10(25)4-8(22)6-32-20-17(29)15(27)16(28)18(33-20)19(30)31/h2-3,8,15-18,20,24,27-29H,4-7,22-23H2,1H3,(H,30,31)

InChI Key

NANRFIFBQLGXGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Butyrophenone
Chromone
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Beta-hydroxy acid
Alkyl aryl ether
Beta-aminoketone
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Vinylogous amide
Amino acid or derivatives
Amino acid
Ketone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid
Amine
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Primary amine
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	6.39 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.07 m³·mol⁻¹	ChemAxon
Polarizability	48.05 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

HMDB0162457

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-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000142865)

MOL for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000142865 (6-{2-amino-4-[5-amino-2-(hydroxymethyl)-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-4-oxobutoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)