Emiglitate (CED0026660)

Record Information

Version

1.0

Creation Date

2016-05-22 06:42:16 UTC

Update Date

2026-08-19 21:40:53 UTC

Accession Number

CHEM020019

Identification

Common Name

Emiglitate

Class

Small Molecule

Description

Emiglitate is an organic compound with the formula C17H25NO7 and an average molecular weight of 355.39 g/mol. Emiglitate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products specifically related to antibiotics. Recorded exposure routes for the compound include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 4-{2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy}benzoic acid	Generator
BAY-O 1248	MeSH
BAY-O-1248	MeSH
N-(beta-(4-Ethoxycarbonyl)phenoxy)ethyl-1-desoxynojirimycin	MeSH
BAY O 1248	MeSH
N-(beta-(4-Ethoxycarbonyl)phenoxy)ethyl-1-desoxy-nojirimycin	MeSH
Emiglitate	MeSH
Emiglitic acid	Generator

Chemical Formula

C₁₇H₂₅NO₇

Average Molecular Mass

355.387 g/mol

Monoisotopic Mass

355.163 g/mol

CAS Registry Number

80879-63-6

IUPAC Name

ethyl 4-{2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy}benzoate

Traditional Name

ethyl 4-{2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy}benzoate

SMILES

[H][C@]1(O)CN(CCOC2=CC=C(C=C2)C(=O)OCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C17H25NO7/c1-2-24-17(23)11-3-5-12(6-4-11)25-8-7-18-9-14(20)16(22)15(21)13(18)10-19/h3-6,13-16,19-22H,2,7-10H2,1H3/t13-,14+,15-,16-/m1/s1

InChI Key

NWWORXYTJRPSMC-QKPAOTATSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Phenol ether
Phenoxy compound
Alkyl aryl ether
Piperidine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.12 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-0.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.2 m³·mol⁻¹	ChemAxon
Polarizability	37.35 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0219000000-87e9c0b23d7407b69231	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022l-0947000000-d2b3fd1949a3b7623546	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-3980000000-e994fd66a3fcc71c6d7e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-0219000000-4851829508f1907bde26	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06di-3659000000-df03789666134bb73650	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9210000000-9880d4a56b600ca1fc74	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2205.0	Log mg/kg	[1200:3900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
685	Ceramics	Building & Construction	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
740	Paper	Paper, pulp & fiber products	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	0.778492
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	1.01204
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	1.08989
Click to view 3D structure	Maltase-glucoamylase	O43451	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	1.24559
Click to view 3D structure	Sucrase-isomaltase, intestinal	P14410	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	Ceramide glucosyltransferase	Q16739	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Lactase/phlorizin hydrolase	P09848	Humans	Predicted (SEA)	0.856341
Click to view 3D structure	Glycogen debranching enzyme	P35573	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Beta-galactosidase	Q59750	Sinorhizobium meliloti	Predicted (SEA)	2.41333
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	14.6357
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	108.133
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	36.9784
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	20.0851
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	257.603
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	3.26967
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	164.729
Click to view 3D structure	Beta-galactosidase	P16278	Humans	Predicted (SEA)	3.26967
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	237.985
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	124.014
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	151.027