aldosterone   Click here for help

GtoPdb Ligand ID: 2872

PDB Ligand
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
International Nonproprietary Names Click here for help
INN number INN
483 aldosterone
Database Links Click here for help
CAS Registry No. 52-39-1 (source: Scifinder)
ChEBI CHEBI:27584
ChEMBL Ligand CHEMBL273453
DrugCentral Ligand 111
GtoPdb PubChem SID 135651432
PubChem CID 5839
RCSB PDB Ligand AS4
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SynPHARM 6580 (in complex with Mineralocorticoid receptor)
Wikipedia Aldosterone