17,21-Dihydroxy-16a-methylpregna-1,4,9(11)-triene-3,20-dione (CED0095056)

Record Information
Version1.0
Creation Date2026-04-05 00:34:17 UTC
Update Date2026-05-14 19:48:19 UTC
Accession NumberCHEM086823
Identification
Common Name17,21-Dihydroxy-16a-methylpregna-1,4,9(11)-triene-3,20-dione
ClassSmall Molecule
Description
17,21-Dihydroxy-16a-methylpregna-1,4,9(11)-triene-3,20-dione belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the chemical formula C22H28O4 and an average molecular weight of 356.46 g/mol. It is identified as a lipid-like molecule. The compound is found in or released from healthcare, pharmaceuticals, and veterinary products specifically categorized as corticosteroids, with oral exposure recorded. In terms of biological activity, it acts as an agonist/antagonist of two protein targets: the glucocorticoid receptor (NR3C1) and the mineralocorticoid receptor (NR3C2).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H28O4
Average Molecular Mass356.462 g/mol
Monoisotopic Mass356.199 g/mol
CAS Registry Number13209-41-1
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
InChI IdentifierInChI=1/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3
InChI KeyZYTXTXAMMDTYDQ-DGEXFFLYSA-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
785.0Log mg/kg[440:1400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
309CorticosteroidsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGlucocorticoid receptorP06536Rattus norvegicusPredicted (SEA)3.81461
Click to view 3D structureTyrosine aminotransferaseP04694Rattus norvegicusPredicted (SEA)0.389246
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)5.83869
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)11.7552
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)30.984
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)109.767
Click to view 3D structureNuclear receptor subfamily 1 group I member 2Q9R1A7Rattus norvegicusPredicted (SEA)0.155698
Pyruvate carboxylase, mitochondrial structureClick to view 3D structurePyruvate carboxylase, mitochondrialP11498HumansPredicted (SEA)0.233548
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)18.061
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)28.3371
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)130.008
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)153.285
Click to view 3D structureGlucocorticoid receptorP06537Mus musculusPredicted (SEA)6.15009
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)25.6124
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)91.7842
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)64.537
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)2408.27
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)113.037
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)4781.11
Protein kinase C eta type structureClick to view 3D structureProtein kinase C eta typeP24723HumansPredicted (SEA)645.136
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)1051.59
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)1133.33
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)3934.81
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)10.5875
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)12.5337
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available