(-)-Linalyl acetate (CED0005905)

Record Information
Version1.0
Creation Date2016-05-25 22:45:10 UTC
Update Date2026-04-05 20:28:54 UTC
SynCED IDCED0005905
Secondary Accession Numbers
  • CHEM026038
Identification
Common Name(-)-Linalyl acetate
ClassSmall Molecule
Description
(-)-Linalyl acetate belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. It is categorized under the superclass of lipids and lipid-like molecules. The compound has the chemical formula C12H20O2 and an average molecular weight of 196.29 g/mol.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(+-)-3,7-Dimethylocta-1,6-dien-3-yl acetateChEBI
Acetic acid linalool esterChEBI
BergamiolChEBI
Bergamot mint oilChEBI
(+-)-3,7-Dimethylocta-1,6-dien-3-yl acetic acidGenerator
Acetate linalool esterGenerator
Linalyl acetic acidGenerator
(-)-Linalyl acetateChEBI
(-)-Linalyl acetic acidGenerator
(R)-Linalyl acetic acidGenerator
R-(-)-Linalyl acetatePhytoBank
R-Linalyl acetatePhytoBank
l-Linalyl acetatePhytoBank
(-)-(R)-3-Acetoxy-3,7-dimethylocta-1,6-dienePhytoBank
Linalool acetatePhytoBank
(±)-Linaloyl acetatePhytoBank
(±)-Linalyl acetatePhytoBank
1,5-Dimethyl-1-vinyl-4-hexenyl acetatePhytoBank
3,7-Dimethyl-1,6-octadien-3-yl acetatePhytoBank
3,7-Dimethylocta-1,6-dien-3-yl acetatePhytoBank
3-Acetoxy-3,7-dimethyl-1,6-octadienePhytoBank
BergamolPhytoBank
dl-Linalool acetatePhytoBank
Chemical FormulaC12H20O2
Average Molecular Mass196.290 g/mol
Monoisotopic Mass196.146 g/mol
CAS Registry NumberNot Available
IUPAC Name(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate
Traditional Name(+-)-linalyl acetate
SMILESCC(C)=CCC[C@@](C)(OC(C)=O)C=C
InChI IdentifierInChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
InChI KeyUWKAYLJWKGQEPM-LBPRGKRZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.061 g/LALOGPS
logP4.03ALOGPS
logP3.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.36 m³·mol⁻¹ChemAxon
Polarizability23.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-0f6c80cf638628060579Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05n0-7900000000-c24d96c54b634a5ce01eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9100000000-edecc6807b28c4e59a9dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-e20da33a45dcd63c6105Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfs-3900000000-f698e30236a468ad6ab9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0553-9800000000-80dff10f3d6586f64ec2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9300000000-db6bdfd0a5edf9f3864cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053r-9200000000-7cd15204eb37717e9726Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-91362b0817199d37003eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9400000000-fe0af33cbf0db86bab7bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9200000000-f337ba0b5012d00f9c12Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-9ddd9f6b6037597d5617Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6481.0 Log mg/kg [3600:12000]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
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
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
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
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.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
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
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
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
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
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
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.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
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
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
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
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 & agentsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
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
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
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
2.30e-04
Supporting Reference Compounds
1
E-value
1.79053
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseQ9WVM4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.286 Low confidence
Statistical Significance
2.80e-04
Supporting Reference Compounds
2
E-value
2.17978
Click to view 3D structureSqualene synthase ERG9P29704Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.244 Low confidence
Statistical Significance
2.90e-04
Supporting Reference Compounds
2
E-value
2.25763
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP21757HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.216 Low confidence
Statistical Significance
2.40e-04
Supporting Reference Compounds
1
E-value
1.86838
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
0.0029
Supporting Reference Compounds
1
E-value
22.4206
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.222 Low confidence
Statistical Significance
0.3654
Supporting Reference Compounds
104
E-value
2844.77
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.222 Low confidence
Statistical Significance
0.1212
Supporting Reference Compounds
56
E-value
943.688
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0486
Supporting Reference Compounds
23
E-value
378.736
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.4503
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.222 Low confidence
Statistical Significance
0.2054
Supporting Reference Compounds
70
E-value
1599.33
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.204 Low confidence
Statistical Significance
0.6545
Supporting Reference Compounds
200
E-value
5095.54
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.204 Low confidence
Statistical Significance
0.6269
Supporting Reference Compounds
175
E-value
4880.13
Click to view 3D structureProtein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaP29703Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0104
Supporting Reference Compounds
1
E-value
80.7296
Cytochrome P450 2B4 structureClick to view 3D structureCytochrome P450 2B4P00178Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0033
Supporting Reference Compounds
1
E-value
25.6124
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.231 Low confidence
Statistical Significance
0.5787
Supporting Reference Compounds
182
E-value
4504.82
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.204 Low confidence
Statistical Significance
0.8849
Supporting Reference Compounds
451
E-value
6889.11
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.182 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
1
E-value
25.301
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.193 Low confidence
Statistical Significance
0.5952
Supporting Reference Compounds
129
E-value
4633.51
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.231 Low confidence
Statistical Significance
0.718
Supporting Reference Compounds
201
E-value
5589.57
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.19 Low confidence
Statistical Significance
0.9849
Supporting Reference Compounds
1538
E-value
7667.06
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.231 Low confidence
Statistical Significance
0.4949
Supporting Reference Compounds
69
E-value
3852.52
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.193 Low confidence
Statistical Significance
0.1353
Supporting Reference Compounds
12
E-value
1053.22
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.193 Low confidence
Statistical Significance
0.6872
Supporting Reference Compounds
141
E-value
5349.56
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.204 Low confidence
Statistical Significance
0.9359
Supporting Reference Compounds
506
E-value
7286.3
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0302749
FooDB IDFDB006042
Phenol Explorer IDNot Available
KNApSAcK IDC00003048
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkLinalyl_acetate
Chemspider ID390908
ChEBI ID6469
PubChem Compound IDNot Available
Kegg Compound IDC09863
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available