(1S,3AS,3BS,9AR,9BS,11AS)-METHYL 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-CARBOXYLATE

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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 ZJOMBWSBLZDZAK-DEGRCIOYSA-N
Smiles COC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C20H29NO3/c1-19-9-7-15-13(14(19)4-5-16(19)18(23)24-3)11-21-17-10-12(22)6-8-20(15,17)2/h10,13-16,21H,4-9,11H2,1-3H3/t13-,14-,15-,16+,19-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H29NO3
Molecular Weight 331.45
AlogP 2.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 55.4
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3.2-312535964.36 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.2-312535964.36 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282785
PubChem 9840531
SureChEMBL SCHEMBL8616250
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