(1S,3AS,3BS,9AR,9BS,11AS)-9A,11A-DIMETHYL-7-OXO-2,3,3A,3B,4,5,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-1H-CYCLOPENTA[I]PHENANTHRIDINE-1-CARBOXYLIC ACID ADAMANTAN-2-YL ESTER

/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 CECSFCKUXJBSMW-WASAPHRGSA-N
Smiles C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)OC5C6CC7CC(CC5C7)C6
InChI
InChI=1S/C29H41NO3/c1-28-8-6-23-21(15-30-25-14-20(31)5-7-29(23,25)2)22(28)3-4-24(28)27(32)33-26-18-10-16-9-17(12-18)13-19(26)11-16/h14,16-19,21-24,26,30H,3-13,15H2,1-2H3/t16?,17?,18?,19?,21-,22-,23-,24+,26?,28-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H41NO3
Molecular Weight 451.64
AlogP 4.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.4
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.04-40003685.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.04-40003685.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282783
CONTENTS