Methyl (e)-2-[(2s,3s,12bs)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CED0184919)

Record Information
Version1.0
Creation Date2026-08-22 01:25:54 UTC
Update Date2026-08-22 01:25:54 UTC
Accession NumberCHEM207589
Identification
Common NameMethyl (e)-2-[(2s,3s,12bs)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
ClassSmall Molecule
Description
Methyl (e)-2-[(2s,3s,12bs)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate belongs to the corynanthean-type alkaloids, a class of alkaloids and derivatives within the organic compounds. This compound has the chemical formula C23H30N2O4 and an average molecular weight of 398.50 g/mol. It has been found in or released from four recorded sources associated with household cleaning and consumer products, specifically non electric simulated smoking devices, other smoking requisites, pipe accessories, and tobacco product cases.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC23H30N2O4
Average Molecular Mass398.500 g/mol
Monoisotopic Mass398.221 g/mol
CAS Registry Number4098-40-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
InChI KeyLELBFTMXCIIKKX-QVRQZEMUSA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-02ar-1149000000-68ad2024bca19f46b22fNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00fr-0951000000-4ce6e7d171b4a8b9f426Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0900000000-0e9bd1a4bf69873c1855Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0910000000-46a09078f4c9a5dae86dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0009000000-2cb70db6c69d3a30aeacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00fr-0951000000-69cda91ab6af24245015Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00fr-0951000000-4b0bcb4679340db8c3aeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0219000000-a1b22a55956cb3dda3a0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0009000000-5cbfe1d5ffc9f60c8ae8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0910000000-77bb2f1a27a4563a8048Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0219000000-6315a3706073ff021f46Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0900000000-cfb3e1d94aef2dfed415Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0910000000-019cea7c9745a0870bf0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00fr-0951000000-6b318d2f6e83ff879ad1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0910000000-d78c732f5143375f63ceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0219000000-4e25ac82e5f42b600634Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0009000000-a7daeb53ce2392a5cbccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0219000000-0c8f367363e1f59d4f39Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0219000000-1ba9dc6bc213de40a8e8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0019000000-4a3248fba1292cfe9ecfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00l2-1259000000-0c7ecfb4c67c6865e62eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-1359000000-e92aafb89a073659ee2eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0009000000-8e6dc3406d97e509a68bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6t-0009000000-3aa17544a9b8f0ba9317Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00e9-2049000000-c8eb7cdb83396a685cb1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0009000000-19dbf185295666c1c901Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05ns-0198000000-9be8d139a488a1be2e9bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uds-7891000000-666aa4566386a6df7a7bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0009000000-54646f160e4447d2a6dfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uka-0029000000-31decd03e8bda480a7f8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00o0-0092000000-1e72bf56810033b4770fNot 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
214.0Log mg/kg[120:380]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)26.0016
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)15.6477
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)21.0193
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)5.52729
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)10.7432
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)17.049
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)7.16213
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)10.9767
Click to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1CP22002Rattus norvegicusPredicted (SEA)4.51525
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R4D5Mus musculusPredicted (SEA)0.544945
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)380.371
Click to view 3D structureKappa-type opioid receptorQ2KIP6Bos taurusPredicted (SEA)0.622794
Click to view 3D structureSigma intracellular receptor 2Q3MHW7Bos taurusPredicted (SEA)0.622794
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)0.467095
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)2.56902
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)0.155698
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)2.95827
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)2.10193
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)3.65891
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)3.81461
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)2.02408
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)8.95266
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)3.34752
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)2.80257
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)9.809
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available