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

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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 ZJWSEMRSCBPWPD-VPOPLMJOSA-N
Smiles CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C24H37NO2/c1-15(2)12-21(27)20-7-6-18-17-14-25(5)22-13-16(26)8-10-24(22,4)19(17)9-11-23(18,20)3/h13,15,17-20H,6-12,14H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H37NO2
Molecular Weight 371.56
AlogP 4.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 37.38
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.1-100000000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1-100000000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282649
PubChem 10022130
SureChEMBL SCHEMBL8613336
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