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16α-Hydroxyprednisolone

CAT: 0804-HY-117580-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-117580-01Size:1 g
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Description
16α-Hydroxyprednisolone (OH-PRED) is a stereoselective metabolite of the 22 (R) epimer of the glucocorticoid Budesonide. 16α-Hydroxyprednisolone formation is catalyzed by isoenzymes within the cytochrome P450 3A (CYP3A) subfamily. 16α-Hydroxyprednisolone formation can be inhibited by antibodies targeting the CYP3A subfamily[1][2].
CAS Number
13951-70-7
Product Name Alternative
OH-PRED
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/16α-hydroxyprednisolone.html
Purity
99.78
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1C=C[C@@]2([C@]3([C@H](C[C@@]4([C@](O)([C@@H](C[C@]4([C@@]3(CCC2=C1)[H])[H])O)C(CO)=O)C)O)[H])C
Molecular Formula
C21H28O6
Molecular Weight
376.44
Precautions
H302, H315, H319, H335
References & Citations
[1]Xavier Matabosch, et al. Identification of budesonide metabolites in human urine after oral administration. Anal Bioanal Chem. 2012 Aug;404 (2) :325-40.|[2]G Jönsson, et al. Budesonide is metabolized by cytochrome P450 3A (CYP3A) enzymes in human liver. Drug Metab Dispos. 1995 Jan;23 (1) :137-42.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

16alpha-Hydroxyprednisolone
CAS Number13951-70-7
PubChem CID11047056
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O6
Molecular Weight376.4
XLogP1.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity756
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey
SEKYBDYVXDAYPY-ILNISADRSA-N
Chemical Structure
2D Structure
2D structure of 16alpha-Hydroxyprednisolone
CAS: 13951-70-7
CID: 11047056
Formula: C21H28O6
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass376.18858861
Monoisotopic Mass376.18858861
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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