[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] prop-2-enyl carbonate (CED0302092)

Record Information
Version1.0
Creation Date2026-08-31 17:42:58 UTC
Update Date2026-08-31 17:42:58 UTC
SynCED IDCED0302092
Secondary Accession Numbers
  • CHEM347687
Identification
Common Name[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] prop-2-enyl carbonate
ClassSmall Molecule
Description
[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] prop-2-enyl carbonate is a compound with the formula C31H50O3. It has an average molecular weight of 470.70 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC31H50O3
Average Molecular MassNot Available
Monoisotopic Mass470.376 g/mol
CAS Registry Number52884-84-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCC=C)C)C
InChI IdentifierInChI=1S/C31H50O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h7,11,21-22,24-28H,1,8-10,12-20H2,2-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChI KeyMULONECVTATJGA-GTPODGLVSA-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1475.0 Log mg/kg [830:2600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Oxysterol-binding protein 1 structureClick to view 3D structureOxysterol-binding protein 1P22059HumansPredicted (SEA)
Prediction Confidence Score
0.542
Applicability Domain
0.638
Statistical Significance
1.40e-04
Supporting Reference Compounds
9
E-value
1.08989
Click to view 3D structureOxysterol-binding protein 2Q969R2HumansPredicted (SEA)
Prediction Confidence Score
0.529
Applicability Domain
0.638
Statistical Significance
1.50e-04
Supporting Reference Compounds
7
E-value
1.16774
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)
Prediction Confidence Score
0.517
Applicability Domain
0.547
Statistical Significance
0.0012
Supporting Reference Compounds
76
E-value
9.49761
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.516
Applicability Domain
0.638
Statistical Significance
0.0016
Supporting Reference Compounds
102
E-value
12.8451
NPC1-like intracellular cholesterol transporter 1 structureClick to view 3D structureNPC1-like intracellular cholesterol transporter 1Q9UHC9HumansPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.526
Statistical Significance
1.50e-04
Supporting Reference Compounds
13
E-value
1.16774
Click to view 3D structure3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomeraseP9WQP7Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.432
Applicability Domain
0.432
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Click to view 3D structureEphrin type-A receptor 7Q61772Mus musculusPredicted (SEA)
Prediction Confidence Score
0.406
Applicability Domain
0.406
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Click to view 3D structureEphrin type-B receptor 3P54754Mus musculusPredicted (SEA)
Prediction Confidence Score
0.406
Applicability Domain
0.406
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Click to view 3D structureEphrin type-B receptor 1P09759Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.406
Applicability Domain
0.406
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Click to view 3D structureOxysterols receptor LXR-betaQ62755Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.513
Statistical Significance
1.20e-04
Supporting Reference Compounds
4
E-value
0.934191
3-hydroxy-3-methylglutaryl-coenzyme A reductase structureClick to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP00347Cricetulus griseusPredicted (SEA)
Prediction Confidence Score
0.382
Applicability Domain
0.404
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
Ephrin type-A receptor 6 structureClick to view 3D structureEphrin type-A receptor 6Q62413Mus musculusPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.406
Statistical Significance
1.10e-04
Supporting Reference Compounds
2
E-value
0.856341
Click to view 3D structureG-protein coupled receptor 183D4A7K7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.381
Statistical Significance
2.30e-04
Supporting Reference Compounds
2
E-value
1.79053
Ephrin type-A receptor 8 structureClick to view 3D structureEphrin type-A receptor 8O09127Mus musculusPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.406
Statistical Significance
1.70e-04
Supporting Reference Compounds
3
E-value
1.32344
Click to view 3D structureEphrin type-A receptor 5P54757Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.406
Statistical Significance
1.40e-04
Supporting Reference Compounds
4
E-value
1.08989
G-protein coupled receptor 183 structureClick to view 3D structureG-protein coupled receptor 183P32249HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.468
Statistical Significance
4.20e-04
Supporting Reference Compounds
63
E-value
3.26967
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2Q03145Mus musculusPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.406
Statistical Significance
3.00e-04
Supporting Reference Compounds
7
E-value
2.33548
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.474
Statistical Significance
0.0023
Supporting Reference Compounds
41
E-value
17.6718
Click to view 3D structureNuclear hormone receptor isoform AA0A0K0EQJ4Strongyloides stercoralisPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.341
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.403
Statistical Significance
0.0019
Supporting Reference Compounds
33
E-value
15.0249
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.403
Statistical Significance
0.0016
Supporting Reference Compounds
21
E-value
12.3002
M-phase inducer phosphatase 1 structureClick to view 3D structureM-phase inducer phosphatase 1P30304HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.45
Statistical Significance
2.10e-04
Supporting Reference Compounds
25
E-value
1.63483
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2P29317HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.414
Statistical Significance
0.0366
Supporting Reference Compounds
611
E-value
285.084
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.368
Statistical Significance
0.0017
Supporting Reference Compounds
69
E-value
13.1565
Steroid C26-monooxygenase structureClick to view 3D structureSteroid C26-monooxygenaseP9WPP1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.539
Statistical Significance
1.30e-04
Supporting Reference Compounds
2
E-value
1.01204
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available