[(1s,2r,4s,7s,8s,11r,12r,17r,19r)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate (CED0098839)

Record Information
Version1.0
Creation Date2026-08-22 08:28:46 UTC
Update Date2026-08-22 08:28:46 UTC
Accession NumberCHEM212015
Identification
Common Name[(1s,2r,4s,7s,8s,11r,12r,17r,19r)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
ClassSmall Molecule
Description
[(1s,2r,4s,7s,8s,11r,12r,17r,19r)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate belongs to the triterpenoids, a subclass of prenol lipids within the organic compounds. This lipid-like molecule has the chemical formula C28H34O7 and an average molecular weight of 482.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H34O7
Average Molecular Mass482.600 g/mol
Monoisotopic Mass482.230 g/mol
CAS Registry Number2753-30-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
InChI KeyYJXDGWUNRYLINJ-BHAPSIHVSA-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
46.0Log mg/kg[30:81]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
597ChemosterilantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMacrophage migration inhibitory factor homologueQ8I5C5Plasmodium falciparum (isolate 3D7)Predicted (SEA)0.0778492
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)419.452
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)795.308
Click to view 3D structureTransient receptor potential cation channel subfamily M member 2E9PTA2Rattus norvegicusPredicted (SEA)0.544945
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)699.631
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)391.971
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)530.932
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)28.0257
Click to view 3D structureKappa-type opioid receptorP33534Mus musculusPredicted (SEA)344.249
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)571.958
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)333.973
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)188.629
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)1679.91
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)1313.47
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)360.442
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)70.0643
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)2341.63
Click to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)9.34191
E3 ubiquitin-protein ligase ZFP91 structureClick to view 3D structureE3 ubiquitin-protein ligase ZFP91Q96JP5HumansPredicted (SEA)23.8997
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)1165.17
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)146.746
Click to view 3D structurePhospholipase A2P00630Apis melliferaPredicted (SEA)2.02408
Click to view 3D structureTranscriptional activator MybP01103Gallus gallusPredicted (SEA)3.03612
Click to view 3D structureATP-dependent clpX-like chaperone, mitochondrialO76031HumansPredicted (SEA)18.9174
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)2747.07
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available