17 Alpha-propionate (CED0027679)

Record Information
Version1.0
Creation Date2026-04-05 12:15:07 UTC
Update Date2026-08-22 04:04:08 UTC
Accession NumberCHEM101256
Identification
Common Name17 Alpha-propionate
ClassSmall Molecule
Description
17 Alpha-propionate belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the formula C24H34O5 and an average molecular weight of 402.53 g/mol. It is found in anti-acne preparations used in healthcare, pharmaceuticals, and veterinary products, with recorded topical exposure routes. Regarding its biological activity, 17 Alpha-propionate acts as an antagonist of the Androgen receptor (AR).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H34O5
Average Molecular Mass402.531 g/mol
Monoisotopic Mass402.241 g/mol
CAS Registry Number19608-29-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CO
InChI IdentifierInChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
InChI KeyGPNHMOZDMYNCPO-PDUMRIMRSA-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 Spectrumsplash10-0zg0-4019400000-5a9c12eee29e2c329335Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-6069000000-c721181bbc79c78a3507Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1190000000-8ef466fa78a1f7e71964Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-4009700000-fd5a015cd4198ec58fdfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kp1-4039100000-4ebec673e4a5e2b4ed1dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-9043000000-c141b3d98a89273a83c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0036900000-8c5e9dbb6ba1db409767Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-096r-7029000000-7646becf6ad2403fde70Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-d61e89a8f67da0ddba51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0017900000-90da962a5726acaf13e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-0295100000-0bae84c5bd3dc4a903f5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-054o-5910000000-2b08c8f633b3318985aeNot 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
3265.0Log mg/kg[1800:5800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
314Anti-acne preparationsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
2 pathways
Clascoterone Drug Metabolism Action Pathway
Clascoterone Drug Metabolism Action Pathway
Clascoterone Predicted Metabolism Pathway
Clascoterone Predicted Metabolism Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)1.94623
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)0.934191
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)3.58106
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)0.778492
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)0.544945
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)6.07224
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)2.56902
Click to view 3D structureAndrogen receptorP19091Mus musculusPredicted (SEA)0.778492
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)7.55137
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)4.98235
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)19.1509
Click to view 3D structureSolute carrier family 22 member 3O88446Rattus norvegicusPredicted (SEA)0.934191
Click to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 1P18405HumansPredicted (SEA)3.19182
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)22.4984
3-oxo-5-alpha-steroid 4-dehydrogenase 2 structureClick to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 2P31213HumansPredicted (SEA)3.81461
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)6.38364
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)2.17978
Click to view 3D structureGlucocorticoid receptorP06537Mus musculusPredicted (SEA)2.33548
Click to view 3D structureGlucocorticoid receptorP06536Rattus norvegicusPredicted (SEA)5.44945
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)28.415
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)392.594
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)602.242
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)32.9302
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)0.544945
Click to view 3D structureNuclear receptor subfamily 1 group I member 3O35627Mus musculusPredicted (SEA)1.24559
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available