TRANS-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 BVXSUBIQNBZFNG-XWLWVQCSSA-N
Smiles C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12
InChI
InChI=1S/C11H21NO/c1-8-9-4-6-12-7-11(9,2)5-3-10(8)13/h8-10,12-13H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H21NO
Molecular Weight 183.29
AlogP 1.17
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 32.26
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 13.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
- 4500-17500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL333562
PubChem 44345562
CONTENTS