(E)-Resveratrol 3-glucoside (CED0005844)

Record Information
Version1.0
Creation Date2016-05-25 21:47:15 UTC
Update Date2026-05-14 19:08:18 UTC
SynCED IDCED0005844
Secondary Accession Numbers
  • CHEM024565
Identification
Common Name(E)-Resveratrol 3-glucoside
ClassSmall Molecule
Description
(E)-Resveratrol 3-glucoside belongs to the stilbene glycosides, a subclass of stilbenes within the organic compounds. This compound has the chemical formula C20H22O8 and an average molecular weight of 390.39 g/mol. It is classified within the superclass of phenylpropanoids and polyketides. The substance is found in or released from two recorded sources: food, food processing & cookware, specifically the treatment of hops and the preparation of wine or sparkling wine. In terms of biological activity, (E)-Resveratrol 3-glucoside has one recorded protein target, acting as an inhibitor of pyruvate kinase PKM.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3,4',5-Trihydroxystilbene-3-beta-D-glucosideChEBI
3,4,5-Trihydroxystilbene-3-beta-monoglucosideChEBI
PiceidChEBI
PolydatinChEBI
trans-Resveratrol 3-beta-D-glucosideChEBI
trans-Resveratrol 3-beta-glucosideChEBI
trans-Resveratrol 3-O-beta-D-glucosideChEBI
3,4',5-Trihydroxystilbene-3-b-D-glucosideGenerator
3,4',5-Trihydroxystilbene-3-β-D-glucosideGenerator
3,4,5-Trihydroxystilbene-3-b-monoglucosideGenerator
3,4,5-Trihydroxystilbene-3-β-monoglucosideGenerator
trans-Resveratrol 3-b-D-glucosideGenerator
trans-Resveratrol 3-β-D-glucosideGenerator
trans-Resveratrol 3-b-glucosideGenerator
trans-Resveratrol 3-β-glucosideGenerator
trans-Resveratrol 3-O-b-D-glucosideGenerator
trans-Resveratrol 3-O-β-D-glucosideGenerator
3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranosideHMDB
3,5,4'-Trihydroxystilbene 3-glucosideHMDB
Resveratrol 3-beta-D-glucosideHMDB
Resveratrol 3-beta-mono-D-glucosideHMDB
Resveratrol 3-glucosideHMDB
Resveratrol 3-O-glucosideHMDB
Resveratrol 5-O-glucosideHMDB
trans-Resveratrol 3-glucosideHMDB
trans-Resveratrol 3-O-glucosideHMDB
3,4,5-TSGMeSH
Polydatin, (e)-isomerMeSH
Resveratrol 3-O-beta-D-glucosideMeSH
3-Hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-beta-D-glucosideMeSH
5,4'-Dihydroxystilbene-3-O-beta-D-GLCPMeSH
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranosidePhytoBank
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranosidePhytoBank
(-)-trans-Resveratrol 13-O-beta-D-glucopyranosidePhytoBank
(-)-trans-Resveratrol 13-O-β-D-glucopyranosidePhytoBank
(E)-PiceidPhytoBank
(E)-PolydatinPhytoBank
(E)-Resveratrol 3-O-beta-D-glucopyranosidePhytoBank
(E)-Resveratrol 3-O-β-D-glucopyranosidePhytoBank
3-Hydroxy-5-(p-hydroxystyryl)phenyl beta-D-glucosidePhytoBank
3-Hydroxy-5-(p-hydroxystyryl)phenyl β-D-glucosidePhytoBank
3-O-Glucosyl-resveratrolPhytoBank
PieceidPhytoBank
Polydotin peceidPhytoBank
Resveratrol 3-O-β-D-glucosidePhytoBank
Resveratrol 3-O-beta-glucopyranosidePhytoBank
Resveratrol 3-O-β-glucopyranosidePhytoBank
Resveratrol beta-D-glucosidePhytoBank
Resveratrol β-D-glucosidePhytoBank
Resveratrol beta-glucosidePhytoBank
Resveratrol β-glucosidePhytoBank
Resveratrol glucosidePhytoBank
trans-PiceidPhytoBank
trans-PolydatinPhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-beta-glucopyranosidePhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-β-glucopyranosidePhytoBank
trans-3,5,4’-Trihydroxystilbene 3-O-β-glucopyranosidePhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-beta-glucosidePhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-β-glucosidePhytoBank
trans-3,5,4’-Trihydroxystilbene 3-O-β-glucosidePhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-glucosidePhytoBank
trans-3,5,4’-Trihydroxystilbene 3-O-glucosidePhytoBank
trans-3,5,4'-Trihydroxystilbene 3-glucosidePhytoBank
trans-3,5,4’-Trihydroxystilbene 3-glucosidePhytoBank
3,5,4'-Trihydroxystilbene 3-O-beta-glucopyranosidePhytoBank
3,5,4'-Trihydroxystilbene 3-O-β-glucopyranosidePhytoBank
3,5,4’-Trihydroxystilbene 3-O-β-glucopyranosidePhytoBank
3,5,4'-Trihydroxystilbene 3-O-beta-glucosidePhytoBank
3,5,4'-Trihydroxystilbene 3-O-β-glucosidePhytoBank
3,5,4’-Trihydroxystilbene 3-O-β-glucosidePhytoBank
3,5,4'-Trihydroxystilbene 3-O-glucosidePhytoBank
3,5,4’-Trihydroxystilbene 3-O-glucosidePhytoBank
3,5,4’-Trihydroxystilbene 3-glucosidePhytoBank
Chemical FormulaC20H22O8
Average Molecular Mass390.388 g/mol
Monoisotopic Mass390.131 g/mol
CAS Registry Number27208-80-6
IUPAC Name(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Namepiceid
SMILESOC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI IdentifierInChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
InChI KeyHSTZMXCBWJGKHG-CUYWLFDKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassStilbene glycosides
Direct ParentStilbene glycosides
Alternative Parents
Substituents
  • Stilbene glycoside
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP0.65ALOGPS
logP1.13ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.6 m³·mol⁻¹ChemAxon
Polarizability40.19 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00fr-8849000000-afa4a3b76849d4e46f85Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03di-2402019000-ab01e936362c2914933dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1491000000-fc0e407ffe35757fc820Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1491000000-fc0e407ffe35757fc820Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-1590000000-a25f5c813c981cbef8b7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-a8d4e02058ab4ab69bb8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004l-0195000000-f31120d9fae6a1cf06b8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0290000000-89bf9a9b2c10be6f77e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03g1-2950000000-b7f7d43f0fc634de498cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002r-1269000000-6ecb4ee9f3695142ea71Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1292000000-0d66247fee7f4b114acdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-3490000000-1b5a061a6c2b5bba6f2cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0093000000-655d741da505269e9db7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0091000000-13fcae43c57e4384eb62Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1890000000-a058f1a4a93bd575f520Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0093000000-87f7640e0f393a2506efNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0393000000-c0f86e21c3809680c244Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05r1-9853000000-f8d23ea0f94b8a70ea3fNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
4157.0 Log mg/kg [2300:7400]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
inflammationAssociated With?Not AvailableNot AvailablePMC9728287
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.PMC10448911
breast cancerHas Therapeutic Effect OnNot AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC7542157
type 2 diabetes mellitusHas Therapeutic Effect OnNot AvailableNot AvailablePMC9821238
multiple myelomaNot AvailableNot AvailableA myeloid neoplasm that is located in the plasma cells in bone marrow. (DO)PMC9521209
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)PMC9603776
strokeHas Therapeutic Effect OnNot AvailableNot AvailablePMC6562540
neutropeniaAssociated With?increaseA disorder characterized by an abnormally low level of neutrophils.PMC13461968
thrombocytopeniaAssociated With?increaseNot AvailablePMC13461968
hepatitisAssociated With?Not AvailableA disorder characterized by an inflammation of the liver. (NCI CTCAE)PMC9728287
obesityAssociated With?Not AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC9728287
glioblastomaHas Therapeutic Effect OnNot AvailableA type of brain tumor characterized by its aggressiveness and believed to originate from astrocytes.PMC12466395
osteomyelitisAssociated With?Not AvailableNot AvailablePMC9728287
kidney failureAssociated With?Not AvailableNot AvailablePMC9603776
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC12877942 , PMC8464172
DNA DamageAssociated With?Not AvailableNot AvailablePMC6938256
DeathAssociated With?Not AvailableNot AvailablePMC13461968
liver disorderNot AvailableNot AvailableNot AvailablePMC8464172
infectious diseaseAssociated With?increaseNot AvailablePMC13461968
Drug Resistance, MultipleHas Therapeutic Effect OnNot AvailableNot AvailablePMC11974247
gallstonesAssociated With?Not AvailableNot AvailablePMC9728287
Skin burnAssociated With?Not AvailableNot AvailablePMC9728287
tongue cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC8599504
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
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC6355766 , PMC6355766
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
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
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
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
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
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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.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
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
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
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
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
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.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
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
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00754BiocharAgriculture & land managementPMC12097034
CEDs00823SorghumAgriculture & land managementPMC8353607
CEDs01155Red WineFood, food processing & cookwarePMC9495708 , PMC11732501
CEDs01231WinesFood, food processing & cookwarePMC5698550
CEDs01239TeaFood, food processing & cookwarePMC5698550 , PMC5578218
CEDs01339Grape JuiceFood, food processing & cookwarePMC6664820
CEDs01618ChocolatesFood, food processing & cookwarePMC6245372
CEDs02111E-wasteWaste management, landfill & incinerationPMC9848041
CEDs02255WaterAquatic systems & sedimentsPMC6244119
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC9603776
CEDs03023Effluent SamplesWastewater, sanitation & biosolidsPMC6980996
CEDs03339ElectronicsElectrical & Electronic EquipmentPMC13467300
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.458
Applicability Domain
0.529
Statistical Significance
0.0021
Supporting Reference Compounds
332
E-value
16.4262
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.529
Statistical Significance
0.0034
Supporting Reference Compounds
472
E-value
26.5466
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.529
Statistical Significance
0.0016
Supporting Reference Compounds
242
E-value
12.2223
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.529
Statistical Significance
0.0031
Supporting Reference Compounds
407
E-value
23.9776
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.529
Statistical Significance
9.30e-04
Supporting Reference Compounds
193
E-value
7.23998
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.445
Applicability Domain
0.529
Statistical Significance
0.0031
Supporting Reference Compounds
372
E-value
23.9776
Type 1 fimbrin D-mannose specific adhesin structureClick to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.411
Applicability Domain
0.5
Statistical Significance
8.00e-05
Supporting Reference Compounds
4
E-value
0.622794
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.457
Statistical Significance
0.0027
Supporting Reference Compounds
201
E-value
20.9414
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.529
Statistical Significance
0.003
Supporting Reference Compounds
165
E-value
23.744
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.457
Statistical Significance
0.0032
Supporting Reference Compounds
182
E-value
24.6004
Lectin structureClick to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.433
Statistical Significance
9.00e-05
Supporting Reference Compounds
3
E-value
0.700643
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.38
Applicability Domain
0.457
Statistical Significance
5.00e-04
Supporting Reference Compounds
55
E-value
3.89246
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.371
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.457
Statistical Significance
0.0028
Supporting Reference Compounds
88
E-value
21.7199
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.429
Statistical Significance
0.0025
Supporting Reference Compounds
136
E-value
19.5402
Oligo-1,6-glucosidase IMA1 structureClick to view 3D structureOligo-1,6-glucosidase IMA1P53051Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.356
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.429
Statistical Significance
6.80e-04
Supporting Reference Compounds
56
E-value
5.29375
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.457
Statistical Significance
0.0036
Supporting Reference Compounds
77
E-value
28.415
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.403
Statistical Significance
0.0038
Supporting Reference Compounds
84
E-value
29.2713
Trehalose-phosphatase structureClick to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.439
Statistical Significance
0.0062
Supporting Reference Compounds
151
E-value
48.5001
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.46
Statistical Significance
0.003
Supporting Reference Compounds
70
E-value
23.5105
Click to view 3D structureTaste receptor type 2 member 16Q9NYV7HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.543
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
Solute carrier family 28 member 3 structureClick to view 3D structureSolute carrier family 28 member 3Q9HAS3HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.467
Statistical Significance
9.40e-04
Supporting Reference Compounds
3
E-value
7.31783
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.439
Statistical Significance
0.0035
Supporting Reference Compounds
92
E-value
27.1694
Concentrations
Not Available
External Links
DrugBank IDDB11263
HMDB IDHMDB0030564
FooDB IDFDB002449
Phenol Explorer ID593
KNApSAcK IDC00002896
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4445034
ChEBI ID8198
PubChem Compound ID5281718
Kegg Compound IDC10275
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available