(1R,6AS,8S,10AS,12AR)-8-HYDROXY-10A,12A-DIMETHYL-1-((R)-6-METHYL-5-METHYLENEHEPTAN-2-YL)-1,2,3,5,6,6A,7,8,9,10,10A,11,12,12A-TETRADECAHYDRONAPHTHO[1,2-H]QUINOLINIUM

/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 JZFNKAMRJSGWIF-QOPGFCJXSA-N
Smiles CC(C)C(=C)CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C[C@@H]4CC3
InChI
InChI=1S/C28H45NO/c1-18(2)19(3)7-8-20(4)24-13-16-29-26-23-10-9-21-17-22(30)11-14-27(21,5)25(23)12-15-28(24,26)6/h18,20-22,24,30H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,27+,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H45NO
Molecular Weight 411.66
AlogP 7.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 32.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
- 30-800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253388
PubChem 10070225
CONTENTS