(5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one (CED0188725)

Record Information
Version1.0
Creation Date2026-08-17 23:29:54 UTC
Update Date2026-08-17 23:29:54 UTC
SynCED IDCED0188725
Secondary Accession Numbers
  • CHEM144877
Identification
Common Name(5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
ClassSmall Molecule
Description
(5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one belongs to the pyrrolidinylpyridines, a subclass of pyridines and derivatives within the organic compounds. This organoheterocyclic compound has the formula C10H12N2O and an average molecular weight of 176.21 g/mol. It serves as a biological metabolite (PMC12312644 , PMC7908579 ) and a biological biomarker (PMC11157951 , PMC7140578 ). The compound is found in or released from six recorded sources, including tobacco pipes, tobacco product cases, other smoking requisites, pipe accessories, non electric simulated smoking devices, and household cleaning & consumer products. The compound is associated with several health effects, including headache (PMC12255647 ), depression (PMC11157951 ), and lung cancer (PMC2891118 ). It is linked to an increase in blood pressure (PMC8713646 ), an increase in overweight (PMC10035292 ), and an increase in obesity (PMC10035292 ), as well as obesity generally (PMC10035292 ). Additionally, it is associated with a decrease in low birth weight (PMC12321497 ). In clinical observations, levels of (5s)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one are elevated in the blood of individuals with asthma (PMC11282223 ).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC10H12N2O
Average Molecular Mass176.210 g/mol
Monoisotopic Mass176.095 g/mol
CAS Registry Number486-56-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
InChI KeyUIKROCXWUNQSPJ-VIFPVBQESA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic Effects
  • light yellow colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-129b8a08a240554c37acNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-8c4a53b0d07d21a87293Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-4900000000-e0b92757f9bd47b7d283Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9300000000-7506b36c886e3cda5751Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9100000000-c95ef51b2d0c5e5977c4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-8591e08a8b8855fc7f8aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-6e9ecbf549e02269478aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-11fbeb248c673ceccce0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-d7fde53a7bedf65d8485Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-4900000000-1401eaf39c30b52e574fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-5900000000-06f0fb1121618a8c5ab8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9100000000-f989f8c76edc4e555546Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004j-2900000000-de77a633fb427b568543Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0032-9900000000-f50b3140ed2e34c5c54bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1900000000-9adddcdbdffdccf7cebeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-8900000000-275b870020bc0afcb8ceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-09558c5d6d77a8798747Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-e5dd1f650b676b9b77ecNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-3e0ba6bec3be80c60751Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-03fa332168cbdb34aefeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-c67182845483715b803dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-3e0ba6bec3be80c60751Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-003r-9600000000-7802f9aefbf7de3242fdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-daf231f2c0973778147dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-7900000000-5ab14ed403133e560069Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-0900000000-ff2958dcac27ae2ad9e3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-1d29aeaa68f4870a7ab5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1900000000-38e1ffc6f6818f9bebb8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-4900000000-5bfeb6d8d5a7e05dfdcaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-6900000000-f87b46ed6c12016b27bfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-9700000000-207559587498a6ec28aaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9200000000-29d108f83272e98cd0f0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9100000000-bfcad4c2987a3579014cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-a17e7a3d272621786b44Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-a544610cf82d312c9b4aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-3116f8ed540cdc2d55ffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-781f17858f41a53338c8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-3cecf115bdc6b255e140Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-6eb293303b6579f75e01Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-a81f146f9e0aca9cc70cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-063f134494e0a85db65dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-2d0273ce1bbe69dbc29fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004j-0900000000-6acb3339c78e32056d72Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-9400000000-39a2725cb83b9d78a3a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-aa2ec7964920c590b418Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-4b4d2d3e9eebd29517e1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004j-9700000000-39765f3dfdc8e2642f2aNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
584.0 Log mg/kg [330:1000]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
lung cancerAssociated With?Not AvailableA respiratory system cancer that is located in the lung. (DO)PMC2891118 , PMC2891118
lung cancerElevated in Blood InincreaseA respiratory system cancer that is located in the lung. (DO)PMC11197282
blood pressureAssociated With?increaseNot AvailablePMC8713646
low birth weightAssociated With?decreaseLow birthweight is when a baby is born weighing less than 2500 grams (5 pounds, 8 ounces). Some low-birthweight babies are healthy, but others have serious health problems that need treatment. Premature birth (before 37 weeks of pregnancy) and fetal growth restriction are the most common causes of low birthweight. babies with low birth weight look much smaller than babies of normal birth weight. A low-birth-weight baby's head may look bigger than the rest of his or her body. He or she often looks thin with little body fat.PMC12321497
overweightAssociated With?increaseNot AvailablePMC10035292 , PMC10035292
overweightAssociated With?Not AvailableNot AvailablePMC10035292
asthmaElevated in Blood InNot AvailableA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC11282223
diabetes mellitusAssociated With?Not AvailableA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC11348722
strokeAssociated With?increaseNot AvailablePMC10726317
headacheAssociated With?Not AvailableA disorder characterized by a sensation of marked discomfort in various parts of the head, not confined to the area of distribution of any nerve. (NCI CTCAE)PMC12255647
chronic painAssociated With?positiveA state in which pain lasts for several weeks or months and may increase in severity.PMC9012384
depressionAssociated With?Not AvailableNot AvailablePMC11157951 , PMC11157951
obesityAssociated With?increaseA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC10035292 , PMC10035292
obesityAssociated With?Not AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC10035292
Dental cariesAssociated With?Not AvailableNot AvailablePMC11743627
myocardial infarctionAssociated With?increaseA disorder characterized by gross necrosis of the myocardium; this is due to an interruption of blood supply to the area. (NCI CTCAE)PMC10726317
coronary artery diseaseAssociated With?Not AvailableAn artery disease that is characterized by plaque building up along the inner walls of the arteries of the heart resulting in a narrowing of the arteries and a reduced blood supply to the cardiac muscles. (DO)PMC11348722
coronary artery diseaseAssociated With?increaseAn artery disease that is characterized by plaque building up along the inner walls of the arteries of the heart resulting in a narrowing of the arteries and a reduced blood supply to the cardiac muscles. (DO)PMC10726317
Chronic Obstructive Pulmonary DiseaseElevated in Blood InincreaseA disorder characterized by long-term breathing problems and poor airflow, commonly attributed to smoking.PMC4451580
migraineAssociated With?Not AvailableA brain disease that is characterized by moderate to severe headaches, nausea, extreme sensitivity to light and sound and intense unilaterial throbbing or pulsing. (DO)PMC12255647
nephrolithiasisAssociated With?Not AvailableNot AvailablePMC11348722
AdiposityAssociated With?Not AvailableNot AvailablePMC9335905
WheezingAssociated With?increaseNot AvailablePMC8141139
depressive disorderAssociated With?Not AvailableNot AvailablePMC11157951 , PMC11157951
Premature birthAssociated With?Not AvailableNot AvailablePMC3562502
Lymphocyte CountAssociated With?Not AvailableNot AvailablePMC11707796
NeuroinflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC8454564
substance dependenceAssociated With?increaseNot AvailablePMC11546306
cardiovascular-kidney-metabolic syndromeDecreased in Blood IndecreaseNot AvailablePMC12817408
AttentionAssociated With?Not AvailableNot AvailablePMC3817850
IntelligenceAssociated With?Not AvailableNot AvailablePMC3817850
Academic SuccessAssociated With?Not AvailableNot AvailablePMC3817850
Acute coronary syndromeAssociated With?increaseNot AvailablePMC10726317
Sleep disturbanceAssociated With?Not AvailableNot AvailablePMC11157951 , PMC11157951
HospitalizationAssociated With?Not AvailableNot AvailablePMC11920647
ParasomniasAssociated With?increaseNot AvailablePMC13357766
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
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportPMC11458196
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsPMC9305752 , PMC7598030
CEDs000476Biosolids?Biosolids are nutrient-rich organic materials derived from the treatment of sewage sludge during wastewater management processes.Wastewater, sanitation & biosolidsPMC5896314
CEDs000479Effluent?Effluent refers to liquid waste or sewage that is discharged into the environment, typically resulting from industrial processes, municipal wastewater treatment, or agricultural runoff.Wastewater, sanitation & biosolidsPMC13468172
CEDs000483WWTP effluent?Wastewater treatment plant (WWTP) effluent can serve as a significant source of synthetic chemical contamination in the environment.Wastewater, sanitation & biosolidsPMC5896314
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
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 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
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
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
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.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
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000568Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.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
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.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
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
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
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
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
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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01153Breast MilkFood, food processing & cookwarePMC10157886
CEDs01234Maternal MilkFood, food processing & cookwarePMC8240561
CEDs02222Finished Drinking WaterDrinking water & water supplyPMC7908579
CEDs02255WaterAquatic systems & sedimentsPMC10157886 , PMC10157886
CEDs02257WatersAquatic systems & sedimentsPMC6529598
CEDs02276Aquatic EnvironmentAquatic systems & sedimentsPMC7908579
CEDs02404Blood StreamAquatic systems & sedimentsPMC9375076
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC9754092 , PMC11390901
CEDs03205CottonTextiles, leather & furnishingsPMC8037229
CEDs03265Terry ClothTextiles, leather & furnishingsPMC8037229
CEDs03289StormwaterAutomotive & urban infrastructurePMC9878729 , PMC9878729
CEDs03322Urban WatersAutomotive & urban infrastructurePMC6529598
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Aromatase structureClick to view 3D structureAromataseP11511HumansKnownNot Available
Click to view 3D structureLycopene beta-cyclaseP21687Pantoea ananasPredicted (SEA)
Prediction Confidence Score
0.55
Applicability Domain
0.55
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-9P43144Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.55
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.55
Statistical Significance
0.0024
Supporting Reference Compounds
77
E-value
18.606
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7Q05941Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.55
Statistical Significance
0.0012
Supporting Reference Compounds
55
E-value
9.26406
Click to view 3D structureNeuronal acetylcholine receptor subunit beta-4P12392Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.55
Statistical Significance
3.00e-05
Supporting Reference Compounds
3
E-value
0.233548
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.55
Statistical Significance
7.40e-04
Supporting Reference Compounds
68
E-value
5.76084
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.38
Statistical Significance
0.0565
Supporting Reference Compounds
793
E-value
440.004
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.38
Statistical Significance
0.0029
Supporting Reference Compounds
66
E-value
22.4206
Cytochrome P450 11B2, mitochondrial structureClick to view 3D structureCytochrome P450 11B2, mitochondrialP19099HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.38
Statistical Significance
0.003
Supporting Reference Compounds
62
E-value
23.1991
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.38
Statistical Significance
0.0024
Supporting Reference Compounds
69
E-value
18.5281
Acetylcholine-binding protein structureClick to view 3D structureAcetylcholine-binding proteinP58154Lymnaea stagnalisPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.55
Statistical Significance
8.60e-04
Supporting Reference Compounds
20
E-value
6.69503
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.38
Statistical Significance
0.0089
Supporting Reference Compounds
127
E-value
69.3637
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P49582Mus musculusPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.55
Statistical Significance
2.50e-04
Supporting Reference Compounds
8
E-value
1.94623
Click to view 3D structureNicotinic acetylcholine receptor alpha 5 subunitA9XFY4Musca domesticaPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.55
Statistical Significance
8.00e-05
Supporting Reference Compounds
10
E-value
0.622794
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.55
Statistical Significance
0.0851
Supporting Reference Compounds
562
E-value
662.185
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-2P12389Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.55
Statistical Significance
1.10e-04
Supporting Reference Compounds
4
E-value
0.856341
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.298 Low confidence
Statistical Significance
0.2638
Supporting Reference Compounds
1538
E-value
2053.35
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.292 Low confidence
Statistical Significance
0.2248
Supporting Reference Compounds
1130
E-value
1749.74
Click to view 3D structureSialic acid-binding Ig-like lectin 9Q9Y336HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.274 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.7376
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.306
Statistical Significance
0.1597
Supporting Reference Compounds
955
E-value
1243.56
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.306
Statistical Significance
0.1439
Supporting Reference Compounds
823
E-value
1120.25
Neuronal acetylcholine receptor subunit alpha-3 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-3P32297HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.55
Statistical Significance
2.50e-04
Supporting Reference Compounds
13
E-value
1.94623
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.326
Statistical Significance
0.0751
Supporting Reference Compounds
373
E-value
584.492
Click to view 3D structureRalA-binding protein 1Q62172Mus musculusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.9888
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.288 Low confidence
Statistical Significance
0.3647
Supporting Reference Compounds
1245
E-value
2839.01
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available