3-(Dimethylaminomethyl)indole (CED0009817)

Record Information
Version1.0
Creation Date2016-05-26 01:18:27 UTC
Update Date2026-08-18 10:14:19 UTC
SynCED IDCED0009817
Secondary Accession Numbers
  • CHEM029646
Identification
Common Name3-(Dimethylaminomethyl)indole
ClassSmall Molecule
Description
3-(Dimethylaminomethyl)indole is an organic compound with the formula C11H14N2 and an average molecular weight of 174.24 g/mol. 3-(Dimethylaminomethyl)indole belongs to the indoles, a subclass of indoles and derivatives within the organic compounds. The substance has been identified in or released from 20 recorded sources across several sectors. Within Electrical & Electronic Equipment, it is found in cell phones, capacitors, wires and cables, batteries, printed circuit boards, and four additional sources. It is also associated with food, food processing and cookware, specifically in food packaging, food preservation, and the preparation of malt. Other recorded sources include synthetic textiles, carpets and rugs within the textiles, leather and furnishings sector, as well as drinking water and water supply. Additionally, it is found in medical devices within healthcare, pharmaceuticals and veterinary products, and lubricants within the energy, oil and gas sector, among three other sectors. Recorded exposure routes for this compound include inhalation, oral, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
(1H-indol-3-Ylmethyl)dimethylamineChEBI
3-(N,N-Dimethylaminomethyl)indoleChEBI
3-[(Dimethylamino)methyl]indoleChEBI
beta-DimethylaminomethylindoleChEBI
DonaxinChEBI
DonaxineChEBI
GraminChEBI
indol-3-YlmethyldimethylamineChEBI
N,N-Dimethyl-1H-indole-3-methanamineChEBI
(1H-indol-3-yl)-N,N-DimethylmethanamineKegg
b-DimethylaminomethylindoleGenerator
Β-dimethylaminomethylindoleGenerator
(1H-indol-3-Ylmethyl)-dimethyl-amineHMDB
(indol-3-Ylmethyl)dimethylamineHMDB
1-(1H-indol-3-yl)-N,N-DimethylmethanamineHMDB
1H-indol-3-yl-N,N-DimethylmethanamineHMDB
3-((dimethylamino)Methyl)-indoleHMDB
3-Dimethylaminomethylindol (gramin)HMDB
3-[(dimethylamino)Methyl]-indoleHMDB
b-(Dimethylaminomethyl)indoleHMDB
beta -DimethylaminomethylindoleHMDB
DoranineHMDB
Indolalkylamine der.HMDB
N,N-Dimethyl-1H-indole-3-methanamine, 9ciHMDB
N,N-Dimethyl-1H-indole-3-methylamineHMDB
3-(Dimethylaminomethyl)indoleChEBI
Chemical FormulaC11H14N2
Average Molecular Mass174.242 g/mol
Monoisotopic Mass174.116 g/mol
CAS Registry Number87-52-5
IUPAC Name[(1H-indol-3-yl)methyl]dimethylamine
Traditional Namegramin
SMILESCN(C)CC1=CNC2=CC=CC=C12
InChI IdentifierInChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
InChI KeyOCDGBSUVYYVKQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Aralkylamine
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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 Solubility3.43 g/LALOGPS
logP2.01ALOGPS
logP2.01ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)15.97ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.69 m³·mol⁻¹ChemAxon
Polarizability20.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-053r-2900000000-e16912ed7a8b64df55c8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0059-0900000000-46a2a8bc6df733c63b6eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002b-0900000000-d62fe8bf9fe908b6c657Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-7ddf4cc8719b5bb02438Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-8a648696af7414a85f14Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-a15c86c98c024930425aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-1900000000-18494e76b11d09a6db0aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9600000000-ad30c2cd79b87e7cf3d8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-f9f2e8362c42c7d0ac11Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-d2c4aaf90ad86d48951eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0900000000-b9adc728e65f3947056cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0910000000-4d9be164e6468558ee0eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-2900000000-0b8ed5267aeded5f760aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-b21eb9303021ba27c6a5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-e913804323f598209148Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-cc77ee60897881ca3433Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-edce45bfa47c9f3c7cbeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-93027cb8819607deda32Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-b734096fe5125e8b8158Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-003r-6900000000-31b1a35b9a4b0478b41dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-66c52de3c908d1d21d5fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-1900000000-eb1cb9d8ef5c8750a4a2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-b214348e713c15f3b8f6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0900000000-72cf3bf028122c8e5dfeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-67c885f9800d6d095f14Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-0900000000-414a182f24f2887b5111Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-59033a77b0437b7c7b6aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-2f44253b46777aef2f62Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-3b82d8097f71c789b8a5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06r6-7900000000-078092839a6793aa904fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-91a00be4d6ef81581b64Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-2900000000-6a862754b68c240fc573Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-7900000000-9e57cbe2bcdebce4a99aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-36a95e7f6e962765b132Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0900000000-6e4bc7bc3c365a7bcb1bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-69679f7734d92ff4a002Not AvailableView Spectrum
MSMS Spectrumsplash10-001i-3900000000-d1d9e746dd89f8340e66Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
291.0 Log mg/kg [160:520]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
hemolysisHas Therapeutic Effect OnNot AvailableNot AvailablePMC12251463
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
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
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
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
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
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.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
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwarePubChem
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
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
CEDs000601Lawn Mowers?Lawn mowers, particularly those powered by gasoline, can be a source of synthetic chemical contamination due to the combustion of fossil fuels and the use of engine oils.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
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.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
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.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
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
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
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
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
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
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
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00756BarleyAgriculture & land managementPMC8456837
CEDs00934Soil Pore WaterAgriculture & land managementPMC8556162
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.573
Applicability Domain
0.688
Statistical Significance
0.0028
Supporting Reference Compounds
953
E-value
21.7978
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.571
Applicability Domain
0.688
Statistical Significance
0.0018
Supporting Reference Compounds
955
E-value
14.0907
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.552
Applicability Domain
0.688
Statistical Significance
0.0017
Supporting Reference Compounds
823
E-value
13.6236
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.526
Applicability Domain
0.556
Statistical Significance
0.0013
Supporting Reference Compounds
536
E-value
9.9647
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.522
Applicability Domain
0.688
Statistical Significance
0.0016
Supporting Reference Compounds
686
E-value
12.8451
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.517
Applicability Domain
0.688
Statistical Significance
0.0038
Supporting Reference Compounds
541
E-value
29.3492
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.502
Applicability Domain
0.545
Statistical Significance
0.0023
Supporting Reference Compounds
297
E-value
18.061
Click to view 3D structure5-hydroxytryptamine receptor 2BP30994Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.498
Applicability Domain
0.688
Statistical Significance
1.50e-04
Supporting Reference Compounds
40
E-value
1.16774
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.494
Applicability Domain
0.545
Statistical Significance
0.0032
Supporting Reference Compounds
565
E-value
25.0674
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)
Prediction Confidence Score
0.494
Applicability Domain
0.545
Statistical Significance
0.0013
Supporting Reference Compounds
337
E-value
10.3539
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.487
Applicability Domain
0.688
Statistical Significance
0.0027
Supporting Reference Compounds
380
E-value
20.7079
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.483
Applicability Domain
0.545
Statistical Significance
0.0017
Supporting Reference Compounds
203
E-value
13.6236
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.482
Applicability Domain
0.545
Statistical Significance
0.001
Supporting Reference Compounds
112
E-value
7.86277
5-hydroxytryptamine receptor 1D structureClick to view 3D structure5-hydroxytryptamine receptor 1DP28221HumansPredicted (SEA)
Prediction Confidence Score
0.466
Applicability Domain
0.545
Statistical Significance
0.0021
Supporting Reference Compounds
365
E-value
16.2705
5-hydroxytryptamine receptor 5A structureClick to view 3D structure5-hydroxytryptamine receptor 5AP47898HumansPredicted (SEA)
Prediction Confidence Score
0.445
Applicability Domain
0.543
Statistical Significance
0.0011
Supporting Reference Compounds
225
E-value
8.25202
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.543
Statistical Significance
0.0056
Supporting Reference Compounds
593
E-value
43.5956
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.435
Applicability Domain
0.543
Statistical Significance
0.0149
Supporting Reference Compounds
1103
E-value
116.073
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.543
Statistical Significance
0.007
Supporting Reference Compounds
507
E-value
54.2609
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.543
Statistical Significance
0.003
Supporting Reference Compounds
340
E-value
23.744
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.543
Statistical Significance
0.0044
Supporting Reference Compounds
487
E-value
34.6429
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.543
Statistical Significance
0.0063
Supporting Reference Compounds
376
E-value
49.2786
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.543
Statistical Significance
0.0135
Supporting Reference Compounds
861
E-value
105.486
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.404
Applicability Domain
0.543
Statistical Significance
0.003
Supporting Reference Compounds
154
E-value
23.0434
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)
Prediction Confidence Score
0.401
Applicability Domain
0.543
Statistical Significance
0.0042
Supporting Reference Compounds
258
E-value
32.6188
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.543
Statistical Significance
0.0047
Supporting Reference Compounds
386
E-value
36.2777
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0035762
FooDB IDFDB014498
Phenol Explorer IDNot Available
KNApSAcK IDC00001411
BiGG IDNot Available
BioCyc IDCPD-8915
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGramine
Chemspider ID6625
ChEBI ID28948
PubChem Compound ID6890
Kegg Compound IDC08304
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available