Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) (CED0074655)

Record Information
Version1.0
Creation Date2016-05-19 03:47:22 UTC
Update Date2026-04-17 16:54:33 UTC
SynCED IDCED0074655
Secondary Accession Numbers
  • CHEM011958
Identification
Common NameXanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1)
ClassSmall Molecule
Description
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. With an average molecular weight of 580.65 g/mol, Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1) is a heavy molecule. It has the chemical formula C27H29N2NaO7S2 and is classified as an organoheterocyclic compound. This compound is utilized industrially as both a dye and a fragrance. In terms of environmental or material occurrence, it has been identified in one recorded source: electrical and electronic equipment, specifically amplifiers.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Sodium 3,6-bis(diethylamino)-9-(2,4-disulphonatophenyl)-10-xanthen-10-yliumGenerator
Acid redMeSH
C.I. acid red 52MeSH
Acid red, isoxantheneMeSH
Caries checkMeSH
erio acid redMeSH
Kiton red SMeSH
Lissamine rhodamine bMeSH
Lissamine rhodamine b, sodium saltMeSH
Sulforhodamine bMeSH
Sulforodamine bMeSH
Sulphorhodamine bMeSH
Chemical FormulaC27H29N2NaO7S2
Average Molecular Mass580.650 g/mol
Monoisotopic Mass580.131 g/mol
CAS Registry Number3520-42-1
IUPAC Namesodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium
Traditional Namesodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium
SMILES[Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
InChI KeySXQCTESRRZBPHJ-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary ketimine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Heteroaromatic compound
  • Tertiary amine
  • Oxacycle
  • Organic alkali metal salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Organic sodium salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.0025 g/LALOGPS
logP3.94ALOGPS
logP3.55ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area134.02 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity148.6 m³·mol⁻¹ChemAxon
Polarizability58.89 ųChemAxon
Number of Rings4ChemAxon
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 Spectrumsplash10-001i-0000390000-b3940de0ed74e67f619cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f92-0000930000-db3f9cc86777ef96a8d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06su-0038900000-dc3ceb362b20515451b6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000090000-757bb00f9a4919fceb8fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0000290000-d36bd04795f30f3e954aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001u-9000860000-498fcce0b06481137b14Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5464.0 Log mg/kg [3100:9700]RatLD50oralpredictedNot AvailableNot Available
2000.0 mg/kg-day MouseNOELoralexperimentalNot AvailableECOTOX - EPA ORD
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
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 managementNot Available
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 & cosmeticsNot Available
CEDs000490Personal care & cosmeticsNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentNot Available
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 & cookwareNot Available
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 productsNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquacultureNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
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 managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsNot Available
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 surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsNot Available
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsNot Available
CEDs000640Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
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 & furnishingsNot Available
CEDs000647Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.Textiles, leather & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
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 & furnishingsNot Available
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsNot Available
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsNot Available
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 managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
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 & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
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 processingNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
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 & ConstructionNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
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 & furnishingsNot Available
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 & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Immunoglobulin lambda variable 6-57 structureClick to view 3D structureImmunoglobulin lambda variable 6-57P01721HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.316
Statistical Significance
4.50e-04
Supporting Reference Compounds
2
E-value
3.50322
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0062
Supporting Reference Compounds
38
E-value
48.2665
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0057
Supporting Reference Compounds
31
E-value
44.7633
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0065
Supporting Reference Compounds
49
E-value
50.7577
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0048
Supporting Reference Compounds
36
E-value
37.1341
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0057
Supporting Reference Compounds
21
E-value
44.3741
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.246 Low confidence
Statistical Significance
0.0125
Supporting Reference Compounds
44
E-value
97.3894
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP30204Mus musculusPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0067
Supporting Reference Compounds
1
E-value
52.5482
Click to view 3D structureNucleoside triphosphate diphosphohydrolase 3A6I415Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.246 Low confidence
Statistical Significance
5.50e-04
Supporting Reference Compounds
2
E-value
4.28171
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.246 Low confidence
Statistical Significance
0.0058
Supporting Reference Compounds
38
E-value
44.8412
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.28 Low confidence
Statistical Significance
0.2275
Supporting Reference Compounds
372
E-value
1770.91
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.28 Low confidence
Statistical Significance
0.2069
Supporting Reference Compounds
332
E-value
1610.47
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.246 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
12
E-value
20.9414
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.28 Low confidence
Statistical Significance
0.3394
Supporting Reference Compounds
472
E-value
2641.97
Dual specificity protein phosphatase 5 structureClick to view 3D structureDual specificity protein phosphatase 5Q16690HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
2.80e-04
Supporting Reference Compounds
1
E-value
2.17978
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.246 Low confidence
Statistical Significance
0.041
Supporting Reference Compounds
42
E-value
319.338
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.27 Low confidence
Statistical Significance
0.0063
Supporting Reference Compounds
18
E-value
48.7336
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.269 Low confidence
Statistical Significance
0.109
Supporting Reference Compounds
91
E-value
848.712
Sterol carrier protein 2 structureClick to view 3D structureSterol carrier protein 2P22307HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0072
Supporting Reference Compounds
1
E-value
56.2071
Click to view 3D structureNeuropeptide Y receptor type 5O70342Mus musculusPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.229 Low confidence
Statistical Significance
0.0136
Supporting Reference Compounds
13
E-value
106.031
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.229 Low confidence
Statistical Significance
0.1485
Supporting Reference Compounds
102
E-value
1156.45
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.229 Low confidence
Statistical Significance
0.8716
Supporting Reference Compounds
1245
E-value
6785.26
Lymphotoxin-alpha structureClick to view 3D structureLymphotoxin-alphaP01374HumansPredicted (SEA)
Prediction Confidence Score
0.21
Applicability Domain
0.21 Low confidence
Statistical Significance
2.80e-04
Supporting Reference Compounds
1
E-value
2.17978
Click to view 3D structureP2Y purinoceptor 2P35383Mus musculusPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.264 Low confidence
Statistical Significance
6.20e-04
Supporting Reference Compounds
5
E-value
4.82665
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.246 Low confidence
Statistical Significance
0.781
Supporting Reference Compounds
1029
E-value
6079.95
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 ID9916275
Kegg Compound IDC20348
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available