Terbutryn (CED0011961)

Record Information
Version1.0
Creation Date2016-05-19 02:32:06 UTC
Update Date2026-05-14 18:55:27 UTC
SynCED IDCED0011961
Secondary Accession Numbers
  • CHEM007897
Identification
Common NameTerbutryn
ClassSmall Molecule
Description
Terbutryn is an organic compound with the chemical formula C10H19N5S and an average molecular weight of 241.36 g/mol. Terbutryn belongs to the 1,3,5-triazines, a subclass of triazines within the organic compounds. It is classified as an organoheterocyclic compound. The substance is found in or released from 12 recorded sources. These include pesticides used in agriculture and land management, as well as food contact materials. In the building and construction sector, it is associated with floors. It is also present in household cleaning and consumer products, specifically bleaching agents, soap detergents, and perfumes within detergents and soaps. Furthermore, it is found in drinking water and water supply. In the realm of electrical and electronic equipment, terbutryn is linked to antennas, discharge lamps, television systems, video games, and hybrid capacitors. Recorded routes of exposure for this compound include oral, inhalation, and touch. At the molecular level, terbutryn interacts with four recorded protein targets. These targets include the reaction center protein H chain (puhA), the reaction center protein L chain (pufL), the reaction center protein M chain (pufM), and the photosynthetic reaction center cytochrome c subunit (pufC).
Contaminant Type
  • Pesticide
Chemical Structure
Synonyms
ValueSource
2-(Tert-butylamino)-4-(ethylamino)-6-(methylthio)-S-triazineChEBI
2-(Tert-butylamino)-4-(ethylamino)-6-(methylthio)triazineChEBI
2-T-BUTYLAMINO-4-ethylamino-6-methylthio-S-triazineChEBI
2-Tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazineChEBI
N-(1,1-Dimethylethyl)-n'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
N-(Tert-butyl)-n'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
N(2)-Tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamineChEBI
TerbutryneChEBI
TerbutrinMeSH
2-ethylamino-6-methylthio-4-Tert-butylamino-1,3, 5-triazineMeSH
ClarosanMeSH
Chemical FormulaC10H19N5S
Average Molecular Mass241.356 g/mol
Monoisotopic Mass241.136 g/mol
CAS Registry Number886-50-0
IUPAC NameN2-tert-butyl-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
Traditional Nameshortstop
SMILESCCNC1=NC(NC(C)(C)C)=NC(SC)=N1
InChI IdentifierInChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
InChI KeyIROINLKCQGIITA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentMethylthio-s-triazines
Alternative Parents
Substituents
  • Methylthio-s-triazine
  • 2,4-diamine-s-triazine
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Alkylarylthioether
  • N-aliphatic s-triazine
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP1.57ALOGPS
logP2.88ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)5.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.73 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.06 m³·mol⁻¹ChemAxon
Polarizability27.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-004i-7980000000-db41d3258bdadc835a6bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-51d8a2bf0c67cc76e27cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-b75b1d3a672546207322Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0490000000-e6278ebfef32b01da284Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0910000000-a2f3c75f16c9a16ba186Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-557b2e8b26259a26f940Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00ku-7900000000-37dcdbd2583a9a91a680Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01b9-9400000000-503114d691a60796fbf3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-6881ca1dc4fd10dc932aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0490000000-c1d87829955cdfd5f5dcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0910000000-065ea0c374a05f91dc33Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-ee1253fb4205ddf57751Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00ku-7900000000-1fb53dbe42450c42aa9eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01b9-9400000000-160719d46b93f3e6ab20Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-e45e494fe46b4b6b6018Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-fd5ca9d36a082da8dca8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-1950000000-79a18a1b53b3f83c8325Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0910000000-76298f32042641b8cbb1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9300000000-4d2ebf3725ec028c23aaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-b1331d29f38b864f1eccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052r-0900000000-c2ab20b20246351f58c8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01b9-9100000000-d0316cf9454e79a38c28Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-066r-8900000000-9ff0d5bdfe4bab1176d2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-2910000000-ba191dc7c722d9286f9eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-1950000000-0f802d7cbe4ec8ea7391Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00ku-7900000000-5a9061b00d85f38299afNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-863ddad20beb6b626ffcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052r-0900000000-55f9769d62c26bc93dd8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-2900000000-f2e44f3622f1f4f58656Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01b9-9400000000-988b95d1d1ca0e315ffaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-0c797cbc39a9dee4c5f3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1900000000-1f116480e1bb207e476bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-78c3aed911f7ea265735Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0490000000-fa1c817bc89908186d4bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-5143ba2163490d323778Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-733a6df3d6661546a6bdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-6858390bb0b1c6a16e25Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00ku-7900000000-290fe3a852394703851fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0290000000-81a111b99ae9132ad780Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-0950000000-24922aaf8fcfd2a54483Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01b9-9400000000-503114d691a60796fbf3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-0950000000-4f9cdc50fb983d0ab034Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01bm-9400000000-7dafe02d2819f953abdaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0290000000-333eee8b4061c905d13dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0910000000-bedc22d4f306b0555320Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-b3119c806cdb8ac0d807Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-6900000000-ca129176f2f566e14468Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0490000000-e6278ebfef32b01da284Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-5adc5ae4bb97f5f23505Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1490000000-be69e2287e91815903a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-1920000000-cbf38f10bb8f71ce100eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9600000000-37fc6d7341232a2350b3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1690000000-e3165cd4db979602167dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9120000000-30980dbce2dd451a7af6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9700000000-c623ff7523dd9cde7266Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2406.0 Log mg/kg [1400:4300]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
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC13010699
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsPMC5600344 , PMC5600344
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
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 & biosolidsPMC10698095
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
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
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
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
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
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.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
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
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.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
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.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
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.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
CEDs000622Game Accessories?Game accessories, such as synthetic turf, athletic shoes, and other sports-related equipment, often incorporate various synthetic chemicals in their production.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
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
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
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.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
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.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
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
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
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
CEDs02270RiverAquatic systems & sedimentsPMC9928825
CEDs02441Freshwater SamplesAquatic systems & sedimentsPMC12863633
CEDs02738PaintBuilding & ConstructionPMC5600344 , PMC5600344
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC7456777 , PMC10698095
CEDs03039Influent WastewaterWastewater, sanitation & biosolidsPMC10698095
CEDs03071Effluent WastewaterWastewater, sanitation & biosolidsPMC10698095 , PMC10698095
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
RNA 5'-monophosphate methyltransferase structureClick to view 3D structureRNA 5'-monophosphate methyltransferaseQ7Z5W3HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.271 Low confidence
Statistical Significance
6.00e-04
Supporting Reference Compounds
1
E-value
4.67095
Click to view 3D structureChloroplast thylakoid membrane protein (psbA)Q31945Chenopodium albumPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.35
Statistical Significance
1.50e-04
Supporting Reference Compounds
2
E-value
1.16774
Click to view 3D structureProtoporphyrinogen IX oxidaseQ9SPL6Cichorium intybusPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.424
Statistical Significance
1.50e-04
Supporting Reference Compounds
2
E-value
1.16774
Cytochrome b6-f complex subunit 4 structureClick to view 3D structureCytochrome b6-f complex subunit 4P00166Spinacia oleraceaPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.424
Statistical Significance
1.20e-04
Supporting Reference Compounds
5
E-value
0.934191
Click to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DP14270Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.232 Low confidence
Statistical Significance
1.70e-04
Supporting Reference Compounds
1
E-value
1.32344
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.242 Low confidence
Statistical Significance
0.7762
Supporting Reference Compounds
1158
E-value
6042.35
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.273 Low confidence
Statistical Significance
0.8048
Supporting Reference Compounds
681
E-value
6265.15
Calcium/calmodulin-dependent protein kinase type II subunit delta structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit deltaQ13557HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.273 Low confidence
Statistical Significance
0.8137
Supporting Reference Compounds
506
E-value
6334.67
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.242 Low confidence
Statistical Significance
0.8966
Supporting Reference Compounds
927
E-value
6979.88
Primary amine oxidase structureClick to view 3D structurePrimary amine oxidaseQ43077Pisum sativumPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0046
Supporting Reference Compounds
1
E-value
35.7328
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9096
Supporting Reference Compounds
967
E-value
7081.32
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.273 Low confidence
Statistical Significance
0.9268
Supporting Reference Compounds
1274
E-value
7214.83
Calcium/calmodulin-dependent protein kinase type II subunit beta structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit betaQ13554HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.273 Low confidence
Statistical Significance
0.8536
Supporting Reference Compounds
471
E-value
6645.21
Calcium/calmodulin-dependent protein kinase type II subunit gamma structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit gammaQ13555HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.273 Low confidence
Statistical Significance
0.8546
Supporting Reference Compounds
467
E-value
6653.07
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9456
Supporting Reference Compounds
1660
E-value
7361.5
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.2 Low confidence
Statistical Significance
0.9721
Supporting Reference Compounds
1498
E-value
7567.65
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9352
Supporting Reference Compounds
811
E-value
7280.85
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9546
Supporting Reference Compounds
1157
E-value
7431.25
Click to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH3Q9ULD8HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.18 Low confidence
Statistical Significance
0.0437
Supporting Reference Compounds
1
E-value
340.357
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9365
Supporting Reference Compounds
779
E-value
7290.66
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9422
Supporting Reference Compounds
834
E-value
7334.88
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.234 Low confidence
Statistical Significance
0.949
Supporting Reference Compounds
906
E-value
7388.2
Tumor necrosis factor ligand superfamily member 10 structureClick to view 3D structureTumor necrosis factor ligand superfamily member 10P50591HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0314
Supporting Reference Compounds
2
E-value
244.524
Serine/threonine-protein kinase 3 structureClick to view 3D structureSerine/threonine-protein kinase 3Q13188HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9364
Supporting Reference Compounds
641
E-value
7290.03
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.234 Low confidence
Statistical Significance
0.9456
Supporting Reference Compounds
728
E-value
7361.34
Concentrations
StatusValueUnitSample LocationReference
Detected and Quantified29ng/LBioggio,Lugano
Detected and Quantified19ng/LSchönau,Zug
Detected and Quantified14ng/LAffoltern,Zwillikon
External Links
DrugBank IDDB08215
HMDB IDHMDB0258830
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 ID12874
ChEBI ID44156
PubChem Compound IDNot Available
Kegg Compound IDC18811
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available