corticosterone   Click here for help

GtoPdb Ligand ID: 2869

PDB Ligand Immunopharmacology Ligand
Comment: Endogenous glucocorticoid.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 74.6
Molecular weight 346.21
XLogP 1.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(=O)C1CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C
Isomeric SMILES OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChI Key OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Database Links Click here for help
BindingDB Ligand 50170653
CAS Registry No. 50-22-6 (source: wikipedia)
ChEBI CHEBI:16827
ChEMBL Ligand CHEMBL110739
GtoPdb PubChem SID 135651462
PubChem CID 5753
RCSB PDB Ligand C0R
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Wikipedia Corticosterone

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Tocris
Corticosterone
Cat. No. 3685