Alfacalcidol (CED0005407)

Record Information
Version1.0
Creation Date2016-05-22 03:36:49 UTC
Update Date2026-05-14 17:00:42 UTC
SynCED IDCED0005407
Secondary Accession Numbers
  • CHEM016551
Identification
Common NameAlfacalcidol
ClassSmall Molecule
Description
Alfacalcidol is an organic compound with the chemical formula C27H44O2 and an average molecular weight of 400.65 g/mol. Alfacalcidol belongs to the vitamin d and derivatives, a subclass of steroids and steroid derivatives within the organic compounds. It is categorized under the superclass of lipids and lipid-like molecules. The compound is found in or released from 14 recorded sources. These include healthcare, pharmaceuticals, and veterinary products, specifically vitamins and drugs used for the treatment of bone diseases. It is also associated with food, food processing, and cookware, including the treatment of hops and the preparation of wort. Additionally, it is linked to household cleaning and consumer products, such as pipe accessories and non-electric simulated smoking devices, as well as electrical and electronic equipment, including amplifiers, communication cables or conductors, adjustable resistors, colour television systems, and electric hearing aids. Recorded routes of exposure for the substance are oral and intravenous. In terms of biological activity, alfacalcidol interacts with three recorded protein targets. It functions as an agonist of the Vitamin D3 receptor (VDR) and targets the retinoic acid receptor RXR-alpha (RXRA) as well as the mitochondrial 25-hydroxyvitamin D-1 alpha hydroxylase (CYP27B1).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1a-HydroxypregnacalciferolGenerator
1Α-hydroxypregnacalciferolGenerator
AlfaDMeSH
BondiolMeSH
Doss brand OF alfacalcidolMeSH
1-Hydroxycholecalciferol, (1beta)-(5Z)-isomerMeSH
1alpha-OHD3MeSH
Un-alfaMeSH
AlphacalcidolMeSH
1-HydroxycholecalciferolMeSH
1-Hydroxycholecalciferol, aluminum saltMeSH
EenalfadrieMeSH
One-AlphaMeSH
1 alpha-HydroxycholecalciferolMeSH
1 alpha-Hydroxyvitamin D3MeSH
1-alpha-OxycholecalciferolMeSH
1-Hydroxycholecalciferol, (1beta,3beta-(5E,7E))-isomerMeSH
1-Hydroxycholecalciferol, (1alpha,3alpha-(5Z,7E))-isomerMeSH
EinsAlphaMeSH
EtalphaMeSH
OksidevitMeSH
AlfacalcidolMeSH
Chemical FormulaC27H44O2
Average Molecular Mass400.647 g/mol
Monoisotopic Mass400.334 g/mol
CAS Registry Number41294-56-8
IUPAC Name(1R,3S,5E)-5-{2-[(1R,3aS,4Z,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Traditional Name1α-hydroxypregnacalciferol
SMILES[H]\C(\C(\[H])=C1\CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)C)=C1\C[C@@]([H])(O)C[C@]([H])(O)C1=C
InChI IdentifierInChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1
InChI KeyOFHCOWSQAMBJIW-GITLSTMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassVitamin D and derivatives
Direct ParentVitamin D and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP6.68ALOGPS
logP5.82ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.39ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.7 m³·mol⁻¹ChemAxon
Polarizability50.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f89-0129200000-ce55736fb60be5e0024fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00e9-2496000000-6be131b12013c8feea5cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-074j-6395000000-2c39ba62f7c36fc0a44aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0009000000-cdef64e29d5e6355c8feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000t-0009000000-a22d1c4bcbcd6fbeaf2cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1129000000-91782a773e5f99cf3270Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2.96 Log mg/kg [2:5.3]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
osteoporosisNot AvailableNot AvailableA disorder characterized by reduced bone mass, with a decrease in cortical thickness and in the number and size of the trabeculae of cancellous bone (but normal chemical composition), resulting in increased fracture incidence. (NCI CTCAE)PMC3010171 , PMC8055548
bone fractureNot AvailableNot AvailableNot AvailablePMC4567231 , PMC10412563
HypocalcemiaNot AvailableNot AvailableNot AvailablePMC8565704
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
CEDs000265Vitamins?Vitamins, essential organic compounds required for various biological functions, can be synthesized chemically for use in dietary supplements and pharmaceuticals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000367Drugs for treatment of bone diseases?Drugs for the treatment of bone diseases, such as bisphosphonates and calcitonin, are synthetic chemicals designed to prevent bone loss and promote bone health.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentPubChem
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
CEDs000509Colour Television Systems?Colour television systems contain various synthetic chemicals that can lead to environmental contamination.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
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.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
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
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.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
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.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
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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
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
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
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
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
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.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
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
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
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
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
CEDs000653Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.Textiles, leather & furnishingsPubChem
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
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
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.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
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
3 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureVitamin D3 receptorA3RGC1Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.82
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Vitamin D-binding protein structureClick to view 3D structureVitamin D-binding proteinP02774HumansPredicted (SEA)
Prediction Confidence Score
0.82
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureVitamin D3 receptorO42392Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.729
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Vitamin D3 receptor A structureClick to view 3D structureVitamin D3 receptor AQ9PTN2Danio rerioPredicted (SEA)
Prediction Confidence Score
0.72
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Click to view 3D structureVitamin D3 receptorQ28037Bos taurusPredicted (SEA)
Prediction Confidence Score
0.703
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
3
E-value
0.155698
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansPredicted (SEA)
Prediction Confidence Score
0.689
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
41
E-value
0.155698
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP13053Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.627
Applicability Domain
0.82
Statistical Significance
6.00e-05
Supporting Reference Compounds
3
E-value
0.467095
Click to view 3D structureVitamin D3 receptorP48281Mus musculusPredicted (SEA)
Prediction Confidence Score
0.515
Applicability Domain
0.82
Statistical Significance
2.00e-05
Supporting Reference Compounds
5
E-value
0.155698
Click to view 3D structureNuclear hormone receptor isoform AA0A0K0EQJ4Strongyloides stercoralisPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.35
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Click to view 3D structure1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrialQ07973HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.82
Statistical Significance
8.00e-05
Supporting Reference Compounds
11
E-value
0.622794
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.373
Statistical Significance
0.0059
Supporting Reference Compounds
102
E-value
46.3203
NPC1-like intracellular cholesterol transporter 1 structureClick to view 3D structureNPC1-like intracellular cholesterol transporter 1Q9UHC9HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.373
Statistical Significance
0.0012
Supporting Reference Compounds
13
E-value
9.49761
Oxysterol-binding protein 1 structureClick to view 3D structureOxysterol-binding protein 1P22059HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.373
Statistical Significance
0.0011
Supporting Reference Compounds
9
E-value
8.25202
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.82
Statistical Significance
0.0074
Supporting Reference Compounds
146
E-value
57.6863
Click to view 3D structure3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomeraseP9WQP7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.309
Statistical Significance
5.80e-04
Supporting Reference Compounds
1
E-value
4.51525
Click to view 3D structureOxysterol-binding protein 2Q969R2HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.373
Statistical Significance
0.001
Supporting Reference Compounds
7
E-value
8.09632
M-phase inducer phosphatase 1 structureClick to view 3D structureM-phase inducer phosphatase 1P30304HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.367
Statistical Significance
5.50e-04
Supporting Reference Compounds
25
E-value
4.28171
Click to view 3D structureG-protein coupled receptor 183D4A7K7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.293 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
2
E-value
8.01847
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.309
Statistical Significance
0.0084
Supporting Reference Compounds
76
E-value
65.4712
Alpha-crystallin B chain structureClick to view 3D structureAlpha-crystallin B chainP02511HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.293 Low confidence
Statistical Significance
2.50e-04
Supporting Reference Compounds
3
E-value
1.94623
G-protein coupled receptor 183 structureClick to view 3D structureG-protein coupled receptor 183P32249HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.373
Statistical Significance
0.0055
Supporting Reference Compounds
63
E-value
43.2063
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.373
Statistical Significance
0.0056
Supporting Reference Compounds
41
E-value
43.9848
Alpha-crystallin A chain structureClick to view 3D structureAlpha-crystallin A chainP02489HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0085
Supporting Reference Compounds
54
E-value
66.094
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.288 Low confidence
Statistical Significance
0.027
Supporting Reference Compounds
94
E-value
210.037
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5284515
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available