11ß,17,21-Trihydroxypregn-4-ene-3,20-dione 21-butyrate (CED0170783)

Record Information
Version1.0
Creation Date2026-04-04 21:52:59 UTC
Update Date2026-08-22 05:29:40 UTC
Accession NumberCHEM082631
Identification
Common Name11ß,17,21-Trihydroxypregn-4-ene-3,20-dione 21-butyrate
ClassSmall Molecule
Description
11ß,17,21-Trihydroxypregn-4-ene-3,20-dione 21-butyrate belongs to the pregnane steroids, a subclass of steroids and steroid derivatives within the organic compounds. It is classified under the superclass of lipids and lipid-like molecules. The compound has the formula C25H36O6 and an average molecular weight of 432.56 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H36O6
Average Molecular Mass432.557 g/mol
Monoisotopic Mass432.251 g/mol
CAS Registry Number6677-99-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
InChI IdentifierInChI=1/C25H36O6/c1-4-5-21(29)31-14-20(28)25(30)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,30H,4-11,13-14H2,1-3H3
InChI KeyYZNQMPPBWQTLFJ-TUFAYURCSA-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
2175.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)0.544945
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)1.01204
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)1.16774
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)4.20386
Click to view 3D structureGlucocorticoid receptorP06537Mus musculusPredicted (SEA)0.389246
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)5.52729
Click to view 3D structureGlucocorticoid receptorP06536Rattus norvegicusPredicted (SEA)2.10193
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)3.34752
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)14.48
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)14.48
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)26.313
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)27.3251
Click to view 3D structureSolute carrier family 22 member 3O88446Rattus norvegicusPredicted (SEA)1.71268
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)3.58106
Click to view 3D structureAndrogen receptorP19091Mus musculusPredicted (SEA)4.82665
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)12.5337
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)4.5931
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)38.9246
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)18.3724
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1040.84
Click to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 1P18405HumansPredicted (SEA)5.68299
3-oxo-5-alpha-steroid 4-dehydrogenase 2 structureClick to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 2P31213HumansPredicted (SEA)8.01847
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)34.4872
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)77.1486
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)2.02408
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available