ChemFOnt: Showing chemical card for N-Acetyl-9-aminominocycline, (4R)- (CFc000238976)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:40 UTC

Chemfont ID

CFc000238976

Molecule Identification

Common Name

N-Acetyl-9-aminominocycline, (4R)-

Definition

6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-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-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₃₁NO₇

Average Molecular Weight

397.468

Monoisotopic Molecular Weight

397.210052342

IUPAC Name

6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C(C)CN(C)C)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)

InChI Key

CTYJDHSTNLOUMT-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenylpropane
Phenol ether
Phenoxy compound
Beta-hydroxy acid
Aralkylamine
Hydroxy acid
Benzenoid
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
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	2.98 g/L	ALOGPS
logP	1.67	ALOGPS
logP	-1.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.57 m³·mol⁻¹	ChemAxon
Polarizability	41.96 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

HMDB0259457

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57487411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92023907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-9-aminominocycline, (4R)- (CFc000238976)

MOL for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

3D MOL for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

3D SDF for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

3D-SDF for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

PDB for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

3D PDB for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

SMILES for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

INCHI for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

Structure for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)

3D Structure for CFc000238976 (N-Acetyl-9-aminominocycline, (4R)-)