aldosterone   

GtoPdb Ligand ID: 2872

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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 91.67
Molecular weight 360.19
XLogP 0.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(=O)C1CCC2C1(C=O)CC(O)C1C2CCC2=CC(=O)CCC12C
Isomeric SMILES OCC(=O)[C@H]1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChI Key PQSUYGKTWSAVDQ-ZVIOFETBSA-N
References
1. Hellal-Levy C, Couette B, Fagart J, Souque A, Gomez-Sanchez C, Rafestin-Oblin M. (1999)
Specific hydroxylations determine selective corticosteroid recognition by human glucocorticoid and mineralocorticoid receptors.
FEBS Lett., 464 (1-2): 9-13. [PMID:10611474]
2. 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]