ALDOSTERONE

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Synonyms
Status
Molecule Category Free-form
ATC H02AA01
UNII 4964P6T9RB
EPA CompTox DTXSID7022419

Structure

InChI Key PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Smiles C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28O5
Molecular Weight 360.45
AlogP 1.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 91.67
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 7.3-14.4
Secreted protein
- - - 524.81 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 2
0.18-3.8 0.305-43 0.5 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.18-1.3 0.305-9.268 0.5 - 7.3-14.4
Rattus norvegicus
- 43-43 - - -

Related Entries

Cross References

Resources Reference
ChEBI 27584
ChEMBL CHEMBL273453
DrugBank DB04630
DrugCentral 111
FDA SRS 4964P6T9RB
Guide to Pharmacology 3452
KEGG C01780
PDB AS4
PubChem 5839
SureChEMBL SCHEMBL1675
ZINC ZINC000003833824
CONTENTS