(3r,4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CED0278454)

Record Information
Version1.0
Creation Date2026-08-30 07:17:55 UTC
Update Date2026-08-30 07:17:55 UTC
Accession NumberCHEM323744
Identification
Common Name(3r,4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
ClassSmall Molecule
Description
(3r,4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is a compound with the formula C21H26NO4+. It has an average molecular weight of 356.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H26NO4+
Average Molecular MassNot Available
Monoisotopic Mass356.186 g/mol
CAS Registry Number916055-93-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6
InChI IdentifierInChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22-/m1/s1
InChI KeyJVLBPIPGETUEET-WIXLDOGYSA-O
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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0bt9-9076000000-f5df3292eb1bb5085100Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
283.0Log mg/kg[160:500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
C-C chemokine receptor type 5 structureClick to view 3D structureC-C chemokine receptor type 5P51681HumansPredicted (SEA)309.295
Mas-related G-protein coupled receptor member X2 structureClick to view 3D structureMas-related G-protein coupled receptor member X2Q96LB1HumansPredicted (SEA)243.357
Click to view 3D structureC-C chemokine receptor type 5P51682Mus musculusPredicted (SEA)20.3186
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)4895.7
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)3645.06
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)23.4326
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)22.8098
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)20.3965
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)62.2015
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)49.9792
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)17.1268
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)36.7448
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)57.7641
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)42.6614
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)15.492
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)13.7793
Click to view 3D structureMu-type opioid receptorP79350Bos taurusPredicted (SEA)7.70707
Nociceptin receptor structureClick to view 3D structureNociceptin receptorP41146HumansPredicted (SEA)66.9503
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)435.099
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)259.549
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)365.58
Click to view 3D structureSigma non-opioid intracellular receptor 1O55242Mus musculusPredicted (SEA)5.99439
Orexin/Hypocretin receptor type 1 structureClick to view 3D structureOrexin/Hypocretin receptor type 1O43613HumansPredicted (SEA)45.3082
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)256.747
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)213.463
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available