Spiroxamine (CED0014784)

Record Information
Version1.0
Creation Date2013-04-25 07:56:54 UTC
Update Date2026-08-20 01:37:37 UTC
SynCED IDCED0014784
Secondary Accession Numbers
  • CHEM002884
  • T3D3923
Identification
Common NameSpiroxamine
ClassSmall Molecule
Description
Spiroxamine is a solid compound with the formula C18H35NO2 and an average molecular weight of 297.48 g/mol. Spiroxamine belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This exogenous substance is utilized as an agrochemical and a spiroketalamine fungicide. The compound is released from six recorded sources, including agriculture and land management pesticides, indoor air, and building and construction materials such as tents or canopies, ladders, and floors. It is also found in food, food processing, and cookware related to the preparation of sparkling wine or wine. Recorded exposure routes for spiroxamine include touch, oral, and inhalation. In terms of biological activity, there are 16 recorded protein targets for spiroxamine. These include the Alpha-2A adrenergic receptor (ADRA2A), the Broad substrate specificity ATP-binding cassette transporter ABCG2, the Muscarinic acetylcholine receptor M2 (CHRM2), and C-C motif chemokine 2 (CCL2), along with 12 other proteins.
Contaminant Type
  • Amine
  • Fungicide
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
(8-Tert-butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amineChEBI
8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamineChEBI
ImpulseChEBI
KWG4168ChEBI
ProsperChEBI
8-Tert-butyl-1,4-dioxaspiro(4.5)decan-2-ylmethyl(ethyl)(propyl)amineMeSH
Chemical FormulaC18H35NO2
Average Molecular Mass297.476 g/mol
Monoisotopic Mass297.267 g/mol
CAS Registry Number118134-30-8
IUPAC Name({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine
Traditional Nameprosper
SMILESCCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
InChI IdentifierInChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
InChI KeyPUYXTUJWRLOUCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxolane
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
Applications
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP4.34ALOGPS
logP4.38ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.7 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.38 m³·mol⁻¹ChemAxon
Polarizability37.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-c8b2f6fac8e54de5cf10Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-d061e6c89e046ac9d4b6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0005-0790000000-741d49666a400ebe7382Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-42925e42443dc51a007dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f6x-0900000000-955d4948207578d370efNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udl-1900000000-d8a9e7b65e9fa70e90e6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-3900000000-a16014e35f74ca2446fbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-9296c492e8a6fcfaf40eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-0a044dfb9d003331d3baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-245285390e23444ee110Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0007-0940000000-b0db159f2b6c75dcdc95Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-08f7c96d1dd63c3a1586Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f6x-0910000000-7d4aef5dc8b56c98005fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0920000000-2e535c9f307474fe49beNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0930000000-dbc703321aa754f36908Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-44a2c9cd5ed56fea312dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0007-0950000000-aab9f18448d63a23297bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-d7809b38b3865c4cb33aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-97758d0d867d3b9ec1e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-098b7fa14707625724edNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0930000000-1f0bebd3601d110811ebNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-44a2c9cd5ed56fea312dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0007-0950000000-aab9f18448d63a23297bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-97758d0d867d3b9ec1e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1900000000-0a044dfb9d003331d3baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-245285390e23444ee110Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-d7809b38b3865c4cb33aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-3900000000-a16014e35f74ca2446fbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udl-1900000000-d8a9e7b65e9fa70e90e6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-098b7fa14707625724edNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-42925e42443dc51a007dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-0754bd11c0757c23f1c5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0007-0950000000-f1fc237ddc3a53a396a8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f6x-0900000000-1f7b15294be671da0303Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f6x-0900000000-955d4948207578d370efNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0005-0690000000-42e40879115db62489d9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0005-0790000000-741d49666a400ebe7382Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-d061e6c89e046ac9d4b6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-305e7f1506d1de8605cfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udl-1900000000-41dd0685cca4b16674fdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-3900000000-945d3f5efbe033c35d78Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-c8b2f6fac8e54de5cf10Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-9296c492e8a6fcfaf40eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-abf390d0118eb0f58944Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0900000000-e3d4d1ba43d6db932121Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0007-0940000000-b0db159f2b6c75dcdc95Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0290000000-c973da4e966f1a8410d0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f97-7980000000-7384eb650ba6cc112229Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01r7-9700000000-c815f5bc5a89b65d02e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1690000000-aecacb2497959899f26cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-6490000000-2bbfef228928738f442cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kgc-9710000000-8750bc16c7d4cb22abcaNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1022.0 Log mg/kg [570:1800]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
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
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 transportNot 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 infrastructurePubChem
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
CEDs000498Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.Building & ConstructionPubChem
CEDs000503Tents Or Canopies?Tents and canopies used in various applications can be a source of synthetic chemical contamination primarily due to the materials from which they are made.Building & ConstructionPubChem
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
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 & 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
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
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
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
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.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
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
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
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
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
CEDs01704Bee BreadFood, food processing & cookwarePMC10884052
CEDs02669Aerosol ParticlesAir, dust & atmospheric transportPMC10882970
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.246 Low confidence
Statistical Significance
0.783
Supporting Reference Compounds
953
E-value
6095.83
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.246 Low confidence
Statistical Significance
0.7316
Supporting Reference Compounds
562
E-value
5695.14
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.22 Low confidence
Statistical Significance
0.8162
Supporting Reference Compounds
861
E-value
6354.05
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.22 Low confidence
Statistical Significance
0.7912
Supporting Reference Compounds
385
E-value
6159.27
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.22 Low confidence
Statistical Significance
0.7821
Supporting Reference Compounds
373
E-value
6088.9
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.22 Low confidence
Statistical Significance
0.7264
Supporting Reference Compounds
310
E-value
5655.2
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.22 Low confidence
Statistical Significance
0.6992
Supporting Reference Compounds
297
E-value
5443.53
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.2 Low confidence
Statistical Significance
0.907
Supporting Reference Compounds
1103
E-value
7060.85
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.206 Low confidence
Statistical Significance
0.0288
Supporting Reference Compounds
2
E-value
224.361
Click to view 3D structureD(2) dopamine receptorP20288Bos taurusPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.2 Low confidence
Statistical Significance
0.2996
Supporting Reference Compounds
72
E-value
2332.52
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.22 Low confidence
Statistical Significance
0.3741
Supporting Reference Compounds
98
E-value
2912.65
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.2 Low confidence
Statistical Significance
0.873
Supporting Reference Compounds
524
E-value
6796.24
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.22 Low confidence
Statistical Significance
0.9551
Supporting Reference Compounds
955
E-value
7435.3
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.246 Low confidence
Statistical Significance
0.8963
Supporting Reference Compounds
308
E-value
6977.94
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.246 Low confidence
Statistical Significance
0.7393
Supporting Reference Compounds
229
E-value
5755.31
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.22 Low confidence
Statistical Significance
0.6532
Supporting Reference Compounds
109
E-value
5085.03
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.177 Low confidence
Statistical Significance
0.8807
Supporting Reference Compounds
528
E-value
6855.87
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.225 Low confidence
Statistical Significance
0.884
Supporting Reference Compounds
258
E-value
6881.72
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.177 Low confidence
Statistical Significance
0.9217
Supporting Reference Compounds
541
E-value
7175.13
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.22 Low confidence
Statistical Significance
0.9768
Supporting Reference Compounds
686
E-value
7604.0
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.22 Low confidence
Statistical Significance
0.9227
Supporting Reference Compounds
266
E-value
7182.99
Click to view 3D structureD(3) dopamine receptorP19020Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.177 Low confidence
Statistical Significance
0.7863
Supporting Reference Compounds
145
E-value
6120.97
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.22 Low confidence
Statistical Significance
0.9801
Supporting Reference Compounds
823
E-value
7630.08
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.225 Low confidence
Statistical Significance
0.9386
Supporting Reference Compounds
298
E-value
7307.16
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.169 Low confidence
Statistical Significance
0.9671
Supporting Reference Compounds
565
E-value
7529.03
Sulfotransferase 2A1 structureClick to view 3D structureSulfotransferase 2A1Q06520HumansKnownNot Available
C-C motif chemokine 2 structureClick to view 3D structureC-C motif chemokine 2P13500HumansKnownNot Available
C-X-C motif chemokine 10 structureClick to view 3D structureC-X-C motif chemokine 10P02778HumansKnownNot Available
Collagen alpha-1(III) chain structureClick to view 3D structureCollagen alpha-1(III) chainP02461HumansKnownNot Available
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansKnownNot Available
Plasminogen activator inhibitor 1 structureClick to view 3D structurePlasminogen activator inhibitor 1P05121HumansKnownNot Available
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansKnownNot Available
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansKnownNot Available
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansKnownNot Available
Thrombomodulin structureClick to view 3D structureThrombomodulinP07204HumansKnownNot Available
Urokinase plasminogen activator surface receptor structureClick to view 3D structureUrokinase plasminogen activator surface receptorQ03405HumansKnownNot Available
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansKnownNot Available
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansKnownNot Available
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0258432
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 ID77719
ChEBI ID9242
PubChem Compound IDNot Available
Kegg Compound IDC11124
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available