Bisphenol B (CED0010056)

Record Information
Version1.0
Creation Date2016-05-22 03:36:23 UTC
Update Date2026-04-17 19:05:50 UTC
SynCED IDCED0010056
Secondary Accession Numbers
  • CHEM016538
Identification
Common NameBisphenol B
ClassSmall Molecule
Description
Bisphenol B (C16H18O2) is an organic compound with an average molecular weight of 242.32 g/mol. Bisphenol B belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is released from plastics such as Polycarbonate and Polypropylene, although it has not been detected in Polyurethane, Polyamide, Polyethylene Terephthalate, or Polyvinyl Chloride. There are 12 recorded sources for the presence or release of Bisphenol B, including building and construction materials like floors and fencing, as well as food, cookware, and food processing activities such as processing fish. It is also found in electrical and electronic equipment, including coils, antennas, electric switches, auxiliary devices, and communication cables or conductors. Recorded exposure routes for the compound include oral, touch, and inhalation. Bisphenol B is associated with several health effects. These include heart disease (PMC9918139 ), cancer (PMC9918139 ), asthma (PMC9918139 ), and miscarriage (PMC12906125 ).
Contaminant Type
  • Phenolic Antioxidant
Chemical Structure
Synonyms
ValueSource
4,4'-Dihydroxy-2,2-diphenylbutaneKegg
2,2-Bis(4-hydroxyphenyl)butaneKegg
Chemical FormulaC16H18O2
Average Molecular Mass242.318 g/mol
Monoisotopic Mass242.131 g/mol
CAS Registry Number77-40-7
IUPAC Name4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
Traditional Namebisphenol B
SMILESCCC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChI KeyHTVITOHKHWFJKO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentBisphenols
Alternative Parents
Substituents
  • Bisphenol
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Effects
  • purple colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP4.24ALOGPS
logP4.49ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.77ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.88 m³·mol⁻¹ChemAxon
Polarizability27.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01t9-4690000000-e7cd0dcdf58080adfd50Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-7e460c9203309630f1ceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0290000000-2c269cbd03fecdcd25e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004j-0940000000-1469201fe707922e90fdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-f4e0751a2f38cbc93278Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-e8c8ff6cb208018d870bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-7590000000-483206609a4c7c5d5aafNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0390000000-65938c50d29bd51dbcfeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1910000000-5a096590fae1a92ee4eaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003g-1900000000-c76ec8f49976739d8754Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-9e49a0bb5f37da970e18Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-0290000000-68833e18f83d4c62afa0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-3920000000-0e3784b00b7844afb2e2Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2435.0 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
cancerAssociated With?Not AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC9918139
Alzheimer's diseaseAssociated With?Not AvailableA neurodegenerative disease which causes neural atrophy, leading to dementia and memory loss.PMC12409880
colorectal cancerAssociated With?Not AvailableA large intestine cancer that is located in the colon and/or located in the rectum. (DO)PMC12409880
asthmaAssociated With?Not 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)PMC9918139
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)PMC9918139
schizophreniaAssociated With?Not AvailableA psychotic disorder that is characterized by a disintegration of thought processes and of emotional responsiveness. (DO)PMC12409880
heart diseaseAssociated With?Not AvailableA cardiovascular system disease that involves the heart. (DO)PMC9918139
miscarriageAssociated With?Not AvailableA natural death of an embryo or fetus before it is able to survive independently.PMC12906125
epilepsyAssociated With?Not AvailableA brain disease that is characterized by the occurrance of at least two unprovoked seizures resulting from a persistent epileptogenic abnormality of the brain that is able to spontaneously generate paroxysmal activity and typically manifested by sudden brief episodes of altered or diminished consciousness, involuntary movements, or convulsions. (DO)PMC12409880
Oxidative StressAssociated With?Not AvailableNot AvailablePMC12474282
CarcinogenesisAssociated With?Not AvailableNot AvailablePMC13101310
ApoptosisAssociated With?Not AvailableNot AvailablePMC12474282
Elevated circulating hepatic transaminase concentrationAssociated With?increaseNot AvailablePMC12409880
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
CEDs000018Indoor dust?Indoor dust is a complex mixture of particles that accumulates in indoor environments, consisting of materials such as skin flakes, hair, textile fibers, and particles from outdoor sources.Air, dust & atmospheric transportPMC4805609
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
CEDs000491Industrial manufacturing & chemical processingNot Available
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
CEDs000496Fencing?Fencing materials, particularly those used in construction and landscaping, can be a source of synthetic chemical contamination due to the treatments and coatings applied for durability and weather resistance.Building & ConstructionPubChem
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
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentPubChem
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.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
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic 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
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.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
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000532Selectors?Selectors are components used in various electronic devices to control the flow of electrical signals.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
CEDs000551Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.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
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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.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
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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
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
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
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
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.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
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
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
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
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
CEDs000711Coloured Pencils?Coloured pencils are commonly used tools for artistic expression and education, composed primarily of a wood casing and a core made from a mixture of pigments, binders, and waxes.Paper, pulp & fiber productsPubChem
CEDs000712Combination Pens?Combination pens, which typically contain both ink and additional functionalities such as highlighters or stylus tips, may contribute to synthetic chemical contamination primarily through their ink formulations and plastic components.Paper, pulp & fiber productsPubChem
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
CEDs000716Erasers?Erasers, commonly used in writing and drawing applications, are often made from synthetic rubber or thermoplastic materials, which can contain various additives such as plasticizers, fillers, and colorants.Paper, pulp & fiber productsPubChem
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.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
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00745Corn OilAgriculture & land managementPMC12409880
CEDs01145BeveragesFood, food processing & cookwarePMC7759395
CEDs01168Food ProductsFood, food processing & cookwarePMC4805609
CEDs01171MeatFood, food processing & cookwarePMC12196756
CEDs01237Fish MuscleFood, food processing & cookwarePMC13025183
CEDs01276Food SamplesFood, food processing & cookwarePMC7759395
CEDs01425Food CommoditiesFood, food processing & cookwarePMC13286685
CEDs01472Animal-derived FoodsFood, food processing & cookwarePMC7759395
CEDs01663Plant-derived FoodsFood, food processing & cookwarePMC7759395
CEDs01792Plastic ContainersPackagingPMC12918258
CEDs01793Canned FoodsPackagingPMC6944215 , PMC11759379
CEDs01794Canned FoodPackagingPMC12918258
CEDs01801Food PackagingPackagingPMC8001473
CEDs01886PlasticIndustrial manufacturing & chemical processingPMC10250808 , PMC7983487
CEDs01902Plastic ProductsIndustrial manufacturing & chemical processingPMC12474282 , PMC11833777
CEDs01962PVC plasticsIndustrial manufacturing & chemical processingPMC9488007
CEDs02050PVC microplasticsIndustrial manufacturing & chemical processingPMC9488007
CEDs02255WaterAquatic systems & sedimentsPMC10198125 , PMC5854621
CEDs02264SedimentAquatic systems & sedimentsPMC12522115 , PMC12522115
CEDs02265River WaterAquatic systems & sedimentsPMC12522115
CEDs02291Sediment SamplesAquatic systems & sedimentsPMC12522115 , PMC12522115
CEDs02330River SedimentsAquatic systems & sedimentsPMC8282568
CEDs02348Aquatic ProductsAquatic systems & sedimentsPMC10891950
CEDs02396Sediment ParticlesAquatic systems & sedimentsPMC12522115
CEDs02593House DustAir, dust & atmospheric transportPMC10936053
CEDs02890Thermal PaperPaper, pulp & fiber productsPMC12522115
CEDs02894Thermal PapersPaper, pulp & fiber productsPMC7983487 , PMC12913405
CEDs02933Indoor EnvironmentHousehold itemsPMC10936053
CEDs03017SludgeWastewater, sanitation & biosolidsPMC9736069
CEDs03021Wastewater Treatment PlantWastewater, sanitation & biosolidsPMC8282568
CEDs03169Consumer ProductsHousehold cleaning & consumer productsPMC6415542
CEDs03203TextileTextiles, leather & furnishingsPMC11415442
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.565
Statistical Significance
0.0042
Supporting Reference Compounds
102
E-value
32.7745
Polyunsaturated fatty acid lipoxygenase ALOX15 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.365
Applicability Domain
0.565
Statistical Significance
2.50e-04
Supporting Reference Compounds
47
E-value
1.94623
Estrogen-related receptor gamma structureClick to view 3D structureEstrogen-related receptor gammaP62508HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.565
Statistical Significance
3.70e-04
Supporting Reference Compounds
18
E-value
2.88042
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.355
Statistical Significance
7.00e-04
Supporting Reference Compounds
1
E-value
5.44945
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.4
Statistical Significance
0.0244
Supporting Reference Compounds
472
E-value
190.108
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.565
Statistical Significance
0.0281
Supporting Reference Compounds
536
E-value
218.834
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.4
Statistical Significance
0.0195
Supporting Reference Compounds
332
E-value
151.962
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.407
Statistical Significance
0.0341
Supporting Reference Compounds
593
E-value
265.31
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.4
Statistical Significance
0.003
Supporting Reference Compounds
64
E-value
23.2769
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 structureClick to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.565
Statistical Significance
9.00e-05
Supporting Reference Compounds
15
E-value
0.700643
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.407
Statistical Significance
0.0276
Supporting Reference Compounds
506
E-value
214.708
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.407
Statistical Significance
0.021
Supporting Reference Compounds
385
E-value
163.328
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.407
Statistical Significance
0.0141
Supporting Reference Compounds
310
E-value
109.69
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.407
Statistical Significance
0.0331
Supporting Reference Compounds
487
E-value
257.759
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.385
Statistical Significance
0.0212
Supporting Reference Compounds
373
E-value
165.274
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.407
Statistical Significance
0.0309
Supporting Reference Compounds
451
E-value
240.243
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.565
Statistical Significance
0.0083
Supporting Reference Compounds
146
E-value
65.0041
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.565
Statistical Significance
0.1299
Supporting Reference Compounds
1157
E-value
1011.34
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.355
Statistical Significance
0.0174
Supporting Reference Compounds
201
E-value
135.769
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.407
Statistical Significance
0.0285
Supporting Reference Compounds
391
E-value
221.87
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.407
Statistical Significance
0.0288
Supporting Reference Compounds
118
E-value
224.206
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.344
Statistical Significance
0.0455
Supporting Reference Compounds
372
E-value
354.136
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 2P11507Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.565
Applicability Domain
0.565
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.441
Applicability Domain
0.565
Statistical Significance
8.60e-04
Supporting Reference Compounds
174
E-value
6.69503
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.565
Statistical Significance
0.0021
Supporting Reference Compounds
201
E-value
16.1148
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245327
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 ID59553
ChEBI IDNot Available
PubChem Compound ID66166
Kegg Compound IDC14225
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available