Coumestrol (CED0006579)

Record Information
Version1.0
Creation Date2016-05-22 03:36:08 UTC
Update Date2026-03-26 22:18:42 UTC
SynCED IDCED0006579
Secondary Accession Numbers
  • CHEM016530
Identification
Common NameCoumestrol
ClassSmall Molecule
Description
Coumestrol is an organic compound with the chemical formula C15H8O5 and an average molecular weight of 268.22 g/mol. Coumestrol belongs to the coumestans, a subclass of isoflavonoids within the organic compounds. It is further categorized under the superclass of phenylpropanoids and polyketides. The compound is found in or released from 16 recorded sources across several industrial and consumer sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among others. In the food, food processing and cookware sector, it is linked to food packaging, the treatment of hops, and the preparation of vinegar, wine, or sparkling wine. Its presence is also recorded in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Additionally, coumestrol is found in medical devices within the healthcare, pharmaceuticals and veterinary products sector, and in lubricants used in both industrial manufacturing, chemical processing, and the energy, oil and gas sectors. One further sector is also recorded. Exposure to this compound can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
3,9-DihydroxycoumestanChEBI
ChrysanthinChEBI
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-oneHMDB
CoumestrolHMDB
CumoesterolHMDB
Chemical FormulaC15H8O5
Average Molecular Mass268.224 g/mol
Monoisotopic Mass268.037 g/mol
CAS Registry Number479-13-0
IUPAC Name5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one
Traditional Namecoumestrol
SMILESOC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI IdentifierInChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChI KeyZZIALNLLNHEQPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassCoumestans
Direct ParentCoumestans
Alternative Parents
Substituents
  • Coumestan
  • Angular furanocoumarin
  • Furanocoumarin
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Furopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.28 g/LALOGPS
logP2.43ALOGPS
logP2.4ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.9 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity69.62 m³·mol⁻¹ChemAxon
Polarizability26.41 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00rf-0090000000-24d398554cf83008a0b2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-3029000000-09e31fd7995c1524643cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-3b007f8a59433c8c8102Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-3b007f8a59433c8c8102Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-5a91822fb14572c010a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-75cc1c58769101835d99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-75cc1c58769101835d99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0159-0960010000-fe04b8935dfef822b8baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-2a1a393fb92c1f28256eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-606e78910a0367fb9798Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-5a91822fb14572c010a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-75cc1c58769101835d99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-895c91406544dc79d34dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0159-0960010000-fe04b8935dfef822b8baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0904-3940000000-5bc2aef444fc6910fc19Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-9fa59481d26b0a93d7c8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-2a1a393fb92c1f28256eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-606e78910a0367fb9798Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-5a91822fb14572c010a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-75cc1c58769101835d99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0159-0960010000-fe04b8935dfef822b8baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0190000000-37d84813a628820015e3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0904-3940000000-5bc2aef444fc6910fc19Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0190000000-9ff0b5009e3ad0e9a32fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0190000000-5527f03bf8b761639ca2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-7c806329e755efce9655Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-5a91822fb14572c010a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0159-0970010000-eadd81ef288eb99f0a9bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-4aa6d96d1a3c0ec8f02dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-d194279e686967f87a13Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-2a1a393fb92c1f28256eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0290000000-75cc1c58769101835d99Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-121d9805507777b81a75Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-b99e1506236f0fb0601dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1490000000-9ba6d9042addda981b5bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-a481cda3a4b436df23ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-3606deabc4ddf6ecce16Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0390000000-71b617f0a4545c7f72ccNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-aba0d2e2604c8d0f097dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-aba0d2e2604c8d0f097dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00mx-0090000000-dd4f47e2df3e442a7d34Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-5943d14d9ef8d6107a6fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-5943d14d9ef8d6107a6fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-007a-0290000000-6913e32c338f96540362Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2101.0 Log mg/kg [1200:3700]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
breast cancerAssociated With?Not AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC9143817
glaucomaNot AvailableNot AvailableA disorder characterized by an increase in pressure in the eyeball due to obstruction of the aqueous humor outflow. (NCI CTCAE)PMC9143817
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC10934730
gliomaAssociated With?Not AvailableNot AvailablePMC1513391
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
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
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
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.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
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
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
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
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
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 & 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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.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
CEDs00751FeedAgriculture & land managementPMC8310091
CEDs00778SoybeansAgriculture & land managementPMC5483489
CEDs00896PastureAgriculture & land managementPMC2706654
CEDs01143DietFood, food processing & cookwarePMC4818668 , PMC5526598
CEDs01144FoodFood, food processing & cookwarePMC4009147 , PMC9654651
CEDs01201DietsFood, food processing & cookwarePMC12758928 , PMC9318294
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.54
Applicability Domain
1.0
Statistical Significance
4.20e-04
Supporting Reference Compounds
201
E-value
3.26967
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansKnownNot Available
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.519
Applicability Domain
1.0
Statistical Significance
3.20e-04
Supporting Reference Compounds
174
E-value
2.49118
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.484
Applicability Domain
1.0
Statistical Significance
9.60e-04
Supporting Reference Compounds
241
E-value
7.47353
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)
Prediction Confidence Score
0.477
Applicability Domain
1.0
Statistical Significance
0.0029
Supporting Reference Compounds
593
E-value
22.9655
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.454
Applicability Domain
0.486
Statistical Significance
0.0026
Supporting Reference Compounds
372
E-value
20.3965
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.447
Applicability Domain
0.486
Statistical Significance
0.0025
Supporting Reference Compounds
332
E-value
19.8516
Click to view 3D structure17-beta-hydroxysteroid dehydrogenase type 3P37058HumansPredicted (SEA)
Prediction Confidence Score
0.436
Applicability Domain
0.588
Statistical Significance
3.00e-05
Supporting Reference Compounds
11
E-value
0.233548
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.428
Applicability Domain
0.475
Statistical Significance
0.0049
Supporting Reference Compounds
472
E-value
38.3797
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.418
Applicability Domain
0.475
Statistical Significance
0.0052
Supporting Reference Compounds
407
E-value
40.4816
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)
Prediction Confidence Score
0.403
Applicability Domain
1.0
Statistical Significance
2.70e-04
Supporting Reference Compounds
30
E-value
2.10193
17-beta-hydroxysteroid dehydrogenase type 1 structureClick to view 3D structure17-beta-hydroxysteroid dehydrogenase type 1P14061HumansPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.5
Statistical Significance
7.40e-04
Supporting Reference Compounds
42
E-value
5.76084
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.579
Statistical Significance
0.0035
Supporting Reference Compounds
343
E-value
27.4808
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.415
Statistical Significance
1.50e-04
Supporting Reference Compounds
36
E-value
1.16774
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.55
Statistical Significance
0.0173
Supporting Reference Compounds
906
E-value
134.757
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.475
Statistical Significance
0.0023
Supporting Reference Compounds
127
E-value
17.6718
Pyruvate kinase PKM structureClick to view 3D structurePyruvate kinase PKMP14618HumansPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.475
Statistical Significance
4.80e-04
Supporting Reference Compounds
29
E-value
3.73676
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.588
Statistical Significance
0.0014
Supporting Reference Compounds
66
E-value
10.821
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.588
Statistical Significance
0.0015
Supporting Reference Compounds
77
E-value
11.9888
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.429
Statistical Significance
0.0023
Supporting Reference Compounds
96
E-value
17.8275
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.463
Statistical Significance
0.0016
Supporting Reference Compounds
70
E-value
12.7673
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.409
Statistical Significance
0.0152
Supporting Reference Compounds
553
E-value
118.487
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.475
Statistical Significance
0.0025
Supporting Reference Compounds
84
E-value
19.4623
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.475
Statistical Significance
0.0031
Supporting Reference Compounds
88
E-value
23.8219
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.475
Statistical Significance
0.0181
Supporting Reference Compounds
793
E-value
141.296
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.444
Statistical Significance
0.0045
Supporting Reference Compounds
182
E-value
35.1878
Aromatase structureClick to view 3D structureAromataseP11511HumansKnownNot Available
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0002326
FooDB IDFDB011663
Phenol Explorer ID399
KNApSAcK IDC00002514
BiGG IDNot Available
BioCyc IDCPD-11779
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCoumestrol
Chemspider ID4445024
ChEBI ID3908
PubChem Compound ID5281707
Kegg Compound IDC10205
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available