medrysone   Click here for help

GtoPdb Ligand ID: 7086

Synonyms: U-8471
Approved drug Immunopharmacology Ligand
medrysone is an approved drug
Comment: Medrysone is a corticosteroid.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 54.37
Molecular weight 344.24
XLogP 3.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CCC2(C(=C1)C(C)CC1C2C(O)CC2(C1CCC2C(=O)C)C)C
Isomeric SMILES O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
InChI Key GZENKSODFLBBHQ-ILSZZQPISA-N
Classification Click here for help
Compound class Metabolite or derivative
Approved drug? Yes
IUPAC Name Click here for help
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
International Nonproprietary Names Click here for help
INN number INN
2039 medrysone
Synonyms Click here for help
U-8471
Database Links Click here for help
CAS Registry No. 2668-66-8
ChEMBL Ligand CHEMBL1201173
DrugBank Ligand DB00253
DrugCentral Ligand 1662
GtoPdb PubChem SID 178103664
PubChem CID 247839
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