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
Natural/Endogenous Targets
Target
Glucocorticoid receptor
Mineralocorticoid receptor
Selectivity at nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Mineralocorticoid receptor Hs Agonist Agonist 9.8 – 10.0 pIC50 - 1-2
pIC50 9.8 – 10.0 [1-2]
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference
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Target Comment
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