N-Acetylglucosamine (CED0001371)

Record Information
Version1.0
Creation Date2016-05-22 05:22:10 UTC
Update Date2026-08-24 16:32:16 UTC
SynCED IDCED0001371
Secondary Accession Numbers
  • CHEM018595
Identification
Common NameN-Acetylglucosamine
ClassSmall Molecule
Description
N-Acetylglucosamine is an organic compound with the formula C8H15NO6 and an average molecular weight of 221.21 g/mol. N-Acetylglucosamine belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This compound is found in or released from ten recorded sources. These include electrical and electronic equipment, specifically amplifiers, television systems, loudspeakers, line transmission systems, adjustable resistors, and one additional source. It is also associated with food, food processing, and cookware, including the processing of fish, the preparation of vinegar, the preparation of wine or sparkling wine, and molasses and the treatment of molasses. N-Acetylglucosamine interacts with six recorded protein targets. It acts as an activator of Alpha-N-acetylglucosaminidase (NAGLU) and targets N-acylglucosamine 2-epimerase (RENBP), Beta-1,4-galactosyltransferase 1 (B4GALT1), and Beta-1,4-galactosyltransferase 4 (B4GALT4), along with two other proteins.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-Acetamido-2-deoxy-D-glucoseChEBI
D-GlcNAcChEBI
N-Acetyl-D-glucosamineChEBI
N-AcetylchitosamineChEBI
N Acetyl D glucosamineHMDB
2 Acetamido 2 deoxy D glucoseHMDB
2 Acetamido 2 deoxyglucoseHMDB
2-Acetamido-2-deoxyglucoseHMDB
AcetylglucosamineHMDB
Chemical FormulaC8H15NO6
Average Molecular Mass221.208 g/mol
Monoisotopic Mass221.090 g/mol
CAS Registry Number7512-17-6
IUPAC NameN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
Traditional NameN acetylglucosamine
SMILES[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI IdentifierInChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
InChI KeyMBLBDJOUHNCFQT-LXGUWJNJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Amino saccharide
  • Beta-hydroxy aldehyde
  • Acetamide
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Polyol
  • Aldehyde
  • Organonitrogen compound
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility148 g/LALOGPS
logP-2.1ALOGPS
logP-3.9ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.09 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.45 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0pvi-1931000000-fa145dffe949e1d8fc54Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0lmr-2972000000-0672da151d0105b7b011Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-1000-2941000000-6e4ded528b518089efcbNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03di-9410000000-fde7b53bfdaa0df8ff8eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0ki6-4121900000-18b0ee1e133629444984Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-2790000000-c3f61bee76bc8ac4c91aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pb9-9400000000-d8b548f3959cb7f090cfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bt9-9200000000-92b84dd993b3d248f4d5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0c00-4920000000-e3a957b6dba9be60ab8eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bt9-9700000000-07eb56e1cdd8e2e22204Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9100000000-1798f1fad925afb90a46Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9620000000-fa26c0d4115499ca9cc6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9300000000-3db8c0b0a16aa039820aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-d1c22a73a8c0db9cbb37Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-0930000000-989d291f15bcfbf9e7baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0h90-9200000000-072a7fc2c3633ff489c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-9100000000-35fc16709d9b33d78100Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
7001.0 Log mg/kg [3900:12000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentNot Available
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.Electrical & Electronic EquipmentNot Available
CEDs000526Loudspeakers?Loudspeakers, as components in audio systems, can be sources of synthetic chemical contamination primarily due to the materials used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000546Molasses And Treatment Of Molasses?Molasses is a thick, viscous byproduct of sugar production, derived from the extraction of sugar cane or sugar beet juice.Food, food processing & cookwareNot Available
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwareNot Available
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwareNot Available
CEDs000551Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.Food, food processing & cookwareNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000668Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.Fire suppression systems & agentsNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
CEDs000694Cheese Making?Cheese making involves the fermentation of milk, utilizing bacteria and enzymes to coagulate proteins and develop flavor.Food, food processing & cookwareNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
7 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureNeuraminidaseB4URF0Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
42
E-value
20.3965
Thrombospondin-1 structureClick to view 3D structureThrombospondin-1P07996HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0085
Supporting Reference Compounds
1
E-value
66.0161
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0402
Supporting Reference Compounds
47
E-value
313.343
Cathepsin B structureClick to view 3D structureCathepsin BP07688Bos taurusPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.275 Low confidence
Statistical Significance
0.0285
Supporting Reference Compounds
12
E-value
222.26
Caspase-8 structureClick to view 3D structureCaspase-8Q14790HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0396
Supporting Reference Compounds
38
E-value
308.049
Neuraminidase structureClick to view 3D structureNeuraminidaseP03474Influenza B virus (strain B/Lee/1940)Predicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
13
E-value
8.48557
Complement C2 structureClick to view 3D structureComplement C2P06681HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0128
Supporting Reference Compounds
1
E-value
99.4913
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.224 Low confidence
Statistical Significance
0.0353
Supporting Reference Compounds
1
E-value
274.886
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1651
Supporting Reference Compounds
215
E-value
1285.6
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1896
Supporting Reference Compounds
167
E-value
1476.41
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1953
Supporting Reference Compounds
173
E-value
1520.71
Click to view 3D structureCalpain-1 catalytic subunitP35750Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0304
Supporting Reference Compounds
15
E-value
237.051
Click to view 3D structureDihydroxyacetone phosphate acyltransferaseO15228HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0072
Supporting Reference Compounds
1
E-value
55.8179
Click to view 3D structureNeuraminidaseA5Z252Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0063
Supporting Reference Compounds
18
E-value
49.1229
Calpain-9 structureClick to view 3D structureCalpain-9O14815HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.28 Low confidence
Statistical Significance
0.0269
Supporting Reference Compounds
8
E-value
209.414
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.216 Low confidence
Statistical Significance
0.0049
Supporting Reference Compounds
1
E-value
37.9126
Click to view 3D structureCysteine proteaseQ95WR6Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0081
Supporting Reference Compounds
2
E-value
63.0579
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.259 Low confidence
Statistical Significance
0.2166
Supporting Reference Compounds
125
E-value
1686.53
Neuraminidase structureClick to view 3D structureNeuraminidaseQ3S340Influenza B virusPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.255 Low confidence
Statistical Significance
4.10e-04
Supporting Reference Compounds
4
E-value
3.19182
Click to view 3D structureNeuraminidaseP03471Influenza A virus (A/Memphis/1/1971(H3N2))Predicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0034
Supporting Reference Compounds
13
E-value
26.1573
Neuraminidase structureClick to view 3D structureNeuraminidaseP03468Influenza A virus (A/Puerto Rico/8/1934(H1N1))Predicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0126
Supporting Reference Compounds
34
E-value
98.2457
Click to view 3D structureSerine/threonine-protein phosphatase 2A catalytic subunit alpha isoformP67774Bos taurusPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.219 Low confidence
Statistical Significance
0.0182
Supporting Reference Compounds
2
E-value
141.53
Caspase-7 structureClick to view 3D structureCaspase-7P55210HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0783
Supporting Reference Compounds
38
E-value
609.949
Click to view 3D structureHemagglutinin-neuraminidaseQ06992Human parainfluenza virus 1Predicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.264 Low confidence
Statistical Significance
3.30e-04
Supporting Reference Compounds
3
E-value
2.56902
6-phosphogluconolactonase structureClick to view 3D structure6-phosphogluconolactonaseQ9GRG6Trypanosoma bruceiPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Concentrations
Not Available
External Links
DrugBank IDDB00141
HMDB IDHMDB0062641
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID17411
PubChem Compound ID1738118
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available