[(1r,2s,6s,9s,10r,11s,12s,14r,15s,18s,19s,22s,23s,25r)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate (CED0185900)

Record Information
Version1.0
Creation Date2026-08-22 11:56:48 UTC
Update Date2026-08-22 11:56:48 UTC
Accession NumberCHEM214503
Identification
Common Name[(1r,2s,6s,9s,10r,11s,12s,14r,15s,18s,19s,22s,23s,25r)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate
ClassSmall Molecule
Description
[(1r,2s,6s,9s,10r,11s,12s,14r,15s,18s,19s,22s,23s,25r)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate belongs to the steroidal alkaloids, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 673.80 g/mol, [(1r,2s,6s,9s,10r,11s,12s,14r,15s,18s,19s,22s,23s,25r)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate is a heavy molecule. It has the chemical formula C36H51NO11. This compound is found in or released from two recorded sources, including soap detergents from household cleaning and consumer products, as well as food preservation from food, food processing, and cookware.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC36H51NO11
Average Molecular Mass673.800 g/mol
Monoisotopic Mass673.346 g/mol
CAS Registry Number71-62-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1
InChI KeyFVECELJHCSPHKY-YFUMOZOISA-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
130.0Log mg/kg[70:230]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
545Food PreservationFood, food processing & cookwareNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5Q11128HumansPredicted (SEA)2.17978
Click to view 3D structureRyanodine receptor 2Q8WN72Canis lupus familiarisPredicted (SEA)1.01204
Click to view 3D structureRyanodine receptor 3A2AGL3Mus musculusPredicted (SEA)1.01204
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)2088.31
3',5'-cyclic-AMP phosphodiesterase 4B structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4BQ07343HumansPredicted (SEA)1750.36
Click to view 3D structureGlycogen [starch] synthase, liverP54840HumansPredicted (SEA)12.3002
Click to view 3D structureGlucose-6-phosphatase catalytic subunit 1P43428Rattus norvegicusPredicted (SEA)12.3002
Cytochrome c oxidase subunit NDUFA4 structureClick to view 3D structureCytochrome c oxidase subunit NDUFA4O00483HumansPredicted (SEA)24.1333
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)4641.29
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)4975.11
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)5046.96
Click to view 3D structurePhosphodiesterase 4AO77823Sus scrofaPredicted (SEA)337.866
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)6066.01
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)4226.75
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)5286.9
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)3433.62
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7304.36
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)6321.51
Serine/threonine-protein kinase N2 structureClick to view 3D structureSerine/threonine-protein kinase N2Q16513HumansPredicted (SEA)5776.96
MAP kinase-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 2Q9HBH9HumansPredicted (SEA)5865.55
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)6276.83
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)4534.48
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)4819.02
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)4607.19
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)6383.4
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available