(2r,5r,9r,10s,14r,15s,19s)-15-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2r,3r,4r,5s,6s)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione (CED0137621)

Record Information
Version1.0
Creation Date2026-08-22 14:26:02 UTC
Update Date2026-08-22 14:26:02 UTC
Accession NumberCHEM216449
Identification
Common Name(2r,5r,9r,10s,14r,15s,19s)-15-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2r,3r,4r,5s,6s)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
ClassSmall Molecule
Description
(2r,5r,9r,10s,14r,15s,19s)-15-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2r,3r,4r,5s,6s)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 748.00 g/mol, (2r,5r,9r,10s,14r,15s,19s)-15-[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2r,3r,4r,5s,6s)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione is a heavy molecule. It has the chemical formula C42H69NO10. This compound is found in or released from two recorded sources: food, food processing & cookware, specifically the treatment of hops and molasses and the treatment of molasses.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H69NO10
Average Molecular Mass748.000 g/mol
Monoisotopic Mass747.492 g/mol
CAS Registry Number935545-74-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChI KeyGOENIMGKWNZVDA-OAMCMWGQSA-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 LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS SpectrumNot AvailableNot 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
2365.0Log mg/kg[1300:4200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
546Molasses And Treatment Of MolassesFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
597ChemosterilantsAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DIS3-like exonuclease 2 structureClick to view 3D structureDIS3-like exonuclease 2Q8IYB7HumansPredicted (SEA)0.389246
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)3733.03
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)1602.21
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7514.16
Click to view 3D structureMotilin receptorA5A4K8Oryctolagus cuniculusPredicted (SEA)1.40129
Click to view 3D structureMuscarinic acetylcholine receptor M4P32211Mus musculusPredicted (SEA)3.26967
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)5520.76
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)1923.73
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7678.74
Click to view 3D structureATP synthase subunit beta, mitochondrialP00830Saccharomyces cerevisiae S288cPredicted (SEA)4.35956
Click to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)32.8524
Click to view 3D structureThreonyl-tRNA synthaseG3FIN0Phytophthora sojaePredicted (SEA)13.7015
3-hydroxy-3-methylglutaryl-coenzyme A reductase structureClick to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP04035HumansPredicted (SEA)1803.84
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)6772.65
UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase structureClick to view 3D structureUDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferaseQ9H3H5HumansPredicted (SEA)623.961
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7604.47
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)7128.89
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)7113.01
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7653.12
Click to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP51639Rattus norvegicusPredicted (SEA)1791.39
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)7117.52
Peptidyl-prolyl cis-trans isomerase FKBP1A structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP1AP62942HumansPredicted (SEA)3273.33
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7689.95
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)7626.11
Click to view 3D structureNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11Q8HXG6Bos taurusPredicted (SEA)192.054
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available