deoxycorticosterone   

GtoPdb Ligand ID: 2871

Synonyms: 11-deoxycorticosterone | 21-hydroxyprogesterone
Comment: Administered as desoxycortone pivalate (Zycortal®) as a veterinary medicine to replace the missing aldosterone in dogs with Addison's disease.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.37
Molecular weight 330.22
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(=O)C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C
Isomeric SMILES OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChI Key ZESRJSPZRDMNHY-YFWFAHHUSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
International Nonproprietary Names
INN number INN
387 desoxycortone
Synonyms
11-deoxycorticosterone | 21-hydroxyprogesterone
Database Links
BindingDB Ligand 25459
CAS Registry No. 64-85-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1498
DrugCentral Ligand 820
GtoPdb PubChem SID 135651469
NURSA Ligand 10.1621/E8PPNC4P11
PubChem CID 6166
RCSB PDB Ligand 1CA
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Search UniChem for chemical match using the InChIKey ZESRJSPZRDMNHY-YFWFAHHUSA-N
Search UniChem for chemicals with the same backbone ZESRJSPZRDMNHY
SynPHARM 6578 (in complex with Mineralocorticoid receptor)
Wikipedia Deoxycorticosterone