1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one (CED0149544)

Record Information
Version1.0
Creation Date2016-05-22 06:15:47 UTC
Update Date2026-08-19 02:36:13 UTC
SynCED IDCED0149544
Secondary Accession Numbers
  • CHEM019540
Identification
Common Name1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one
ClassSmall Molecule
Description
1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one is an organic compound with the chemical formula $\text{C}_{13}\text{H}_{22}\text{O}$ and an average molecular weight of 194.32 g/mol. 1-(5-Isopropyl-2-methyl-cyclohex-2-enyl)-propan-1-one belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. In industrial applications, the compound is utilized as a fragrance. It has been identified in 11 recorded sources, spanning multiple categories of products. Within household cleaning and consumer products, it is found in bleaching agents, tobacco pipes, and cigar cigarettes. Additionally, it is released from electrical and electronic equipment, including antennas, communication cables or conductors, adjustable resistors, fixed capacitors and their manufacture, discharge lamps, and three other sources.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H22O
Average Molecular Mass194.318 g/mol
Monoisotopic Mass194.167 g/mol
CAS Registry Number31375-17-4
IUPAC Name1-[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]propan-1-one
Traditional Name2-propionyl-6-menthene
SMILESCCC(=O)C1CC(CC=C1C)C(C)C
InChI IdentifierInChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3
InChI KeyDZSVIVLGBJKQAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.067 g/LALOGPS
logP3.9ALOGPS
logP3.82ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)17.5ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.12 m³·mol⁻¹ChemAxon
Polarizability24.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-8dff842748bb3ac3df60Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k92-9800000000-86a4a11aafda591120dcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-1000-9200000000-4590f7cb35651b11b9e7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-9eeb4284f4bf35825569Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-0fef52db4915aedcbdafNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-3900000000-b2952eef80cf57d637dcNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
8985.0 Log mg/kg [5100:16000]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 EffectRelationshipDirectionDescriptionReference
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 managementPubChem
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 & cosmeticsPubChem
CEDs000490Personal 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 EquipmentPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
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 & cookwarePubChem
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 productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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 productsPubChem
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 productsPubChem
CEDs000566Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.Household cleaning & consumer productsPubChem
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 productsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
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 processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
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 managementPubChem
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 managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000620Card Games?Card games often utilize synthetic materials for playing cards and associated gaming equipment, which may contain various chemicals such as polyvinyl chloride (PVC), plastics, and dyes.Recreation & sports surfacesPubChem
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 surfacesPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000641Foam Dyeing?Foam dyeing is a textile dyeing technique that utilizes a foaming agent to create a dye solution in a gaseous form, allowing for the application of dyes onto fabrics.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
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 & furnishingsPubChem
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
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 & furnishingsPubChem
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsPubChem
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsPubChem
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsPubChem
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 & AerospacePubChem
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 managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
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 & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000695Treatment Of Milk Or Cream?The treatment of milk or cream involves various processes such as pasteurization, homogenization, and the addition of preservatives to enhance shelf life and safety.Food, food processing & cookwarePubChem
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 processingPubChem
CEDs000714Embossing Machines?Embossing machines are industrial devices used to create raised patterns or designs on materials, including paper and fiber products.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
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 & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
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 & furnishingsPubChem
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 & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.259 Low confidence
Statistical Significance
0.4324
Supporting Reference Compounds
308
E-value
3365.97
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.259 Low confidence
Statistical Significance
0.1258
Supporting Reference Compounds
77
E-value
979.577
Click to view 3D structureEukaryotic elongation factor 2 kinaseP70531Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.211 Low confidence
Statistical Significance
6.30e-04
Supporting Reference Compounds
1
E-value
4.9045
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.259 Low confidence
Statistical Significance
0.5302
Supporting Reference Compounds
373
E-value
4127.72
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.22 Low confidence
Statistical Significance
0.6427
Supporting Reference Compounds
506
E-value
5003.37
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.218 Low confidence
Statistical Significance
0.6648
Supporting Reference Compounds
562
E-value
5175.42
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.259 Low confidence
Statistical Significance
0.5007
Supporting Reference Compounds
297
E-value
3898.3
HTH-type quorum-sensing regulator RhlR structureClick to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0046
Supporting Reference Compounds
1
E-value
36.122
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.212 Low confidence
Statistical Significance
0.7141
Supporting Reference Compounds
527
E-value
5559.06
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.215 Low confidence
Statistical Significance
0.4641
Supporting Reference Compounds
229
E-value
3612.98
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.212 Low confidence
Statistical Significance
0.9509
Supporting Reference Compounds
1498
E-value
7402.99
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.215 Low confidence
Statistical Significance
0.3224
Supporting Reference Compounds
229
E-value
2509.86
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.22 Low confidence
Statistical Significance
0.7923
Supporting Reference Compounds
593
E-value
6167.84
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.22 Low confidence
Statistical Significance
0.7554
Supporting Reference Compounds
451
E-value
5880.57
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.212 Low confidence
Statistical Significance
0.6975
Supporting Reference Compounds
427
E-value
5430.29
Click to view 3D structureSynaptic vesicle glycoprotein 2AQ02563Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.192 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.5281
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.214 Low confidence
Statistical Significance
0.5785
Supporting Reference Compounds
297
E-value
4503.58
Click to view 3D structureNeuraminidaseB4URF0Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.203 Low confidence
Statistical Significance
0.0507
Supporting Reference Compounds
42
E-value
394.696
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.212 Low confidence
Statistical Significance
0.8223
Supporting Reference Compounds
532
E-value
6401.93
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.212 Low confidence
Statistical Significance
0.862
Supporting Reference Compounds
861
E-value
6710.84
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.195 Low confidence
Statistical Significance
0.9702
Supporting Reference Compounds
1538
E-value
7552.78
Neuraminidase structureClick to view 3D structureNeuraminidaseP03468Influenza A virus (A/Puerto Rico/8/1934(H1N1))Predicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.203 Low confidence
Statistical Significance
0.0557
Supporting Reference Compounds
34
E-value
433.542
Click to view 3D structureNeuraminidaseA5Z252Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.203 Low confidence
Statistical Significance
0.0379
Supporting Reference Compounds
18
E-value
294.815
Interleukin-6 receptor subunit beta structureClick to view 3D structureInterleukin-6 receptor subunit betaP40189HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0045
Supporting Reference Compounds
2
E-value
34.7986
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.204 Low confidence
Statistical Significance
0.9589
Supporting Reference Compounds
1130
E-value
7465.35
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNerone
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID35785
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available