medrysone   Click here for help

GtoPdb Ligand ID: 7086

Synonyms: U-8471
Approved drug Immunopharmacology Ligand
medrysone is an approved drug
Compound class: Metabolite
Comment: Medrysone is a corticosteroid.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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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
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
Search Google for chemical match using the InChIKey GZENKSODFLBBHQ-ILSZZQPISA-N
Search Google for chemicals with the same backbone GZENKSODFLBBHQ
Search PubMed clinical trials medrysone
Search PubMed titles medrysone
Search PubMed titles/abstracts medrysone
UniChem Compound Search for chemical match using the InChIKey GZENKSODFLBBHQ-ILSZZQPISA-N
UniChem Connectivity Search for chemical match using the InChIKey GZENKSODFLBBHQ-ILSZZQPISA-N
Wikipedia Medrysone