TRANS-2-DODECYL-6-HYDROXY-5,8A-DIMETHYLDECAHYDROISOQUINOLINIUM

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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 NIGRKYJRTIZDFW-CWBXHPNXSA-N
Smiles CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChI
InChI=1S/C23H45NO/c1-4-5-6-7-8-9-10-11-12-13-17-24-18-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H45NO
Molecular Weight 351.61
AlogP 6.68
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 23.47
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
- 90-100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL279569
PubChem 10383339
CONTENTS