Methyllycaconitine (CED0006621)

Record Information
Version1.0
Creation Date2026-04-06 02:13:56 UTC
Update Date2026-05-21 01:46:25 UTC
Accession NumberCHEM114621
Identification
Common NameMethyllycaconitine
ClassSmall Molecule
Description
Methyllycaconitine is an organic compound with the chemical formula C37H50N2O10. Methyllycaconitine belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 682.81 g/mol, Methyllycaconitine is a heavy molecule. This compound is found in or released from 14 recorded sources across various sectors. In the realm of electrical and electronic equipment, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is also found in textiles, leather and furnishings, specifically within synthetic textiles as well as carpets and rugs. Within the food, food processing and cookware sector, it is linked to food packaging. Additionally, the compound is present in medical devices under the healthcare, pharmaceuticals and veterinary products category. In the energy, oil and gas sector, as well as in industrial manufacturing and chemical processing, it is found in lubricants. There are two more sectors where the compound is recorded. Recorded exposure routes for Methyllycaconitine include oral intake, inhalation, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
SynonymsNot Available
Chemical FormulaC37H50N2O10
Average Molecular Mass682.811 g/mol
Monoisotopic Mass682.347 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H]C12CC3C([H])(C1OC)C(O)(CC2OC)C1(O)C(OC)C2([H])C33C(CCC2(COC(=O)C2=CC=CC=C2N2C(=O)CC(C)C2=O)CN(CC)C13[H])OC
InChI IdentifierInChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
InChI KeyXLTAWLDBYGFU-UHFFFAOYSA-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
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
409.0Log mg/kg[230:730]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-10Q9JLB5Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureNeuronal acetylcholine receptor subunit alpha-7Q05941Rattus norvegicusPredicted (SEA)9.41976
Neuronal acetylcholine receptor subunit alpha-7 structureClick to view 3D structureNeuronal acetylcholine receptor subunit alpha-7P36544HumansPredicted (SEA)43.5956
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)5935.07
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)5350.58
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)5207.72
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)2641.5
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)2876.14
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)6152.5
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)3035.03
Gamma-aminobutyric acid type B receptor subunit 1 structureClick to view 3D structureGamma-aminobutyric acid type B receptor subunit 1Q9Z0U4Rattus norvegicusPredicted (SEA)35.3435
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)5510.4
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)2764.82
Beta-chimaerin structureClick to view 3D structureBeta-chimaerinP52757HumansPredicted (SEA)52.0811
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7556.75
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)7053.76
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)2143.58
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)6575.77
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)2490.01
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)6117.47
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)1619.89
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)5961.85
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7592.4
Click to view 3D structureD(1A) dopamine receptorP18901Rattus norvegicusPredicted (SEA)4646.82
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)67.8845
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available