(1S,3AS,3BS,9AR,9BS,11AS)-1-BUTYRYL-9A,11A-DIMETHYL-3,3A,3B,4,5,8,9,9A,9B,10,11,11A-DODECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDIN-7(2H)-ONE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZIZRSVHTMRKGGZ-NGRIMYGSSA-N
Smiles CCCC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C22H33NO2/c1-4-5-19(25)18-7-6-16-15-13-23-20-12-14(24)8-10-22(20,3)17(15)9-11-21(16,18)2/h12,15-18,23H,4-11,13H2,1-3H3/t15-,16-,17-,18+,21-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H33NO2
Molecular Weight 343.5
AlogP 3.34
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.17
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.3-299985318.12 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3-299985318.12 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282640
CONTENTS