deoxycortisone   Click here for help

GtoPdb Ligand ID: 3450

Synonyms: 21-deoxycortisone
Compound class: Metabolite
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 71.44
Molecular weight 344.2
XLogP 0.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2(C(=C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)C)C)C
Isomeric SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
InChI Key PUKLDDOGISCFCP-JSQCKWNTSA-N
References
1. Rupprecht R, Reul JM, van Steensel B, Spengler D, Söder M, Berning B, Holsboer F, Damm K. (1993)
Pharmacological and functional characterization of human mineralocorticoid and glucocorticoid receptor ligands.
Eur J Pharmacol, 247 (2): 145-54. [PMID:8282004]