Metabolite Prednisolone
- Name
- Prednisolone
- Description
- Not Available
- Structure
Structure for Prednisolone
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 360.444
Monoisotopic: 360.193674006 - Chemical Formula
- C21H28O5
- InChI Key
- OIGNJSKKLXVSLS-VWUMJDOOSA-N
- InChI
- InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
- Reactions
- Prednisone Prednisolone
- Prednisolone Δ6-prednisolone (M-XI)
- Prednisolone 20α-dihydro-prednisolone (M-III)
- Prednisolone 20β-dihydro-prednisolone (M-II)
- Prednisolone 6αhydroxy-prednisolone (M-VII)
- Prednisolone 6βhydroxy-prednisolone(M-VI)
- Prednisone Prednisolone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.9290006 predictedDarkChem Lite v0.1.0 [M-H]- 194.5804006 predictedDarkChem Lite v0.1.0 [M-H]- 193.7266006 predictedDarkChem Lite v0.1.0 [M-H]- 186.31522 predictedDeepCCS 1.0 (2019) [M-H]- 194.9290006 predictedDarkChem Lite v0.1.0 [M-H]- 194.5804006 predictedDarkChem Lite v0.1.0 [M-H]- 193.7266006 predictedDarkChem Lite v0.1.0 [M-H]- 186.31522 predictedDeepCCS 1.0 (2019) [M+H]+ 196.6404006 predictedDarkChem Lite v0.1.0 [M+H]+ 194.5796006 predictedDarkChem Lite v0.1.0 [M+H]+ 194.5713006 predictedDarkChem Lite v0.1.0 [M+H]+ 188.21063 predictedDeepCCS 1.0 (2019) [M+H]+ 196.6404006 predictedDarkChem Lite v0.1.0 [M+H]+ 194.5796006 predictedDarkChem Lite v0.1.0 [M+H]+ 194.5713006 predictedDarkChem Lite v0.1.0 [M+H]+ 188.21063 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.2325006 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.6212006 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.86131 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.2325006 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.6212006 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.86131 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014998
- KEGG Compound
- C07369
- ChemSpider
- 5552
- BindingDB
- 19190
- ChEBI
- 8378
- ChEMBL
- CHEMBL131
- ZINC
- ZINC000003833821
- PharmGKB
- PA451096
- PDBe Ligand
- TUA
- Wikipedia
- Prednisolone
- Predicted Properties
Property Value Source Water Solubility 0.239 mg/mL ALOGPS logP 1.66 ALOGPS logP 1.27 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 12.59 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 98.49 m3·mol-1 Chemaxon Polarizability 38.69 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon