[3S-(3α ,4aβ ,8aβ )]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide (CED0111389)

Record Information
Version1.0
Creation Date2026-04-06 13:16:18 UTC
Update Date2026-05-20 18:39:07 UTC
SynCED IDCED0111389
Secondary Accession Numbers
  • CHEM125513
Identification
Common Name[3S-(3α ,4aβ ,8aβ )]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide
ClassSmall Molecule
Description
[3S-(3α,4aβ,8aβ )]-N-(tert-Butyl)decahydro-3-isoquinolinecarboxamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C14H26N2O1. It has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H26N2O1
Average Molecular MassNot Available
Monoisotopic Mass238.205 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11-,12-/m0/s1
InChI KeyUPZBXVBPICTBDP-SRVKXCTJSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
8099.0 Log mg/kg [4600:14000]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Proline iminopeptidase structureClick to view 3D structureProline iminopeptidaseO32449Serratia marcescensPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
8.20e-04
Supporting Reference Compounds
1
E-value
6.38364
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0114
Supporting Reference Compounds
31
E-value
88.5924
Click to view 3D structureCycloartenol-C-24-methyltransferaseQ9LM02Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.185 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.3724
Click to view 3D structurePol polyproteinQ72874Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.167 Low confidence
Statistical Significance
0.4746
Supporting Reference Compounds
54
E-value
3694.65
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.179 Low confidence
Statistical Significance
0.9831
Supporting Reference Compounds
506
E-value
7653.51
Beta-lactamase OXA-48 structureClick to view 3D structureBeta-lactamase OXA-48Q6XEC0Klebsiella pneumoniaePredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.157 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
1
E-value
20.7079
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.259 Low confidence
Statistical Significance
0.3361
Supporting Reference Compounds
41
E-value
2616.2
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.155
Applicability Domain
0.16 Low confidence
Statistical Significance
0.9694
Supporting Reference Compounds
297
E-value
7546.39
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.16 Low confidence
Statistical Significance
0.7659
Supporting Reference Compounds
98
E-value
5962.47
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.164 Low confidence
Statistical Significance
0.9852
Supporting Reference Compounds
562
E-value
7669.71
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.165 Low confidence
Statistical Significance
0.9861
Supporting Reference Compounds
451
E-value
7676.95
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.16 Low confidence
Statistical Significance
0.9845
Supporting Reference Compounds
373
E-value
7664.41
Glutamate receptor ionotropic, kainate 2 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 2Q13002HumansPredicted (SEA)
Prediction Confidence Score
0.152
Applicability Domain
0.254 Low confidence
Statistical Significance
0.1863
Supporting Reference Compounds
16
E-value
1450.49
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.16 Low confidence
Statistical Significance
0.8726
Supporting Reference Compounds
109
E-value
6793.05
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.169 Low confidence
Statistical Significance
0.972
Supporting Reference Compounds
400
E-value
7566.94
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.16 Low confidence
Statistical Significance
0.9863
Supporting Reference Compounds
385
E-value
7678.11
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.16 Low confidence
Statistical Significance
0.9821
Supporting Reference Compounds
310
E-value
7645.96
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.165 Low confidence
Statistical Significance
0.9978
Supporting Reference Compounds
1538
E-value
7767.72
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.161 Low confidence
Statistical Significance
0.9918
Supporting Reference Compounds
861
E-value
7720.93
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.169 Low confidence
Statistical Significance
0.9446
Supporting Reference Compounds
200
E-value
7353.56
Click to view 3D structureHuman rhinovirus A proteaseQ4U254Human rhinovirus sp.Predicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.167 Low confidence
Statistical Significance
0.6401
Supporting Reference Compounds
37
E-value
4983.05
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.152 Low confidence
Statistical Significance
0.9968
Supporting Reference Compounds
1498
E-value
7760.17
Peptide deformylase structureClick to view 3D structurePeptide deformylaseQ9I7A8Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.147
Applicability Domain
0.147 Low confidence
Statistical Significance
0.2735
Supporting Reference Compounds
1
E-value
2129.41
Click to view 3D structureProbable periplasmic serine endoprotease DegP-likeP18584Chlamydia trachomatisPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.145 Low confidence
Statistical Significance
0.2698
Supporting Reference Compounds
1
E-value
2100.14
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.165 Low confidence
Statistical Significance
0.9941
Supporting Reference Compounds
527
E-value
7739.38
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available