(7R,13R,13AS)-9,10-DIMETHOXY-7,13-D IMETHYL-5,8,13,13A-TETRAHYDRO-6H-[1,3]DIOXOLO[4,5-G]ISOQUINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 JUBGBBBEFGDRGT-QUPQENNZSA-M
Smiles [Cl-].COc1ccc2[C@@H](C)[C@H]3c4cc5OCOc5cc4CC[N@+]3(C)Cc2c1OC
InChI
InChI=1S/C22H26NO4.ClH/c1-13-15-5-6-18(24-3)22(25-4)17(15)11-23(2)8-7-14-9-19-20(27-12-26-19)10-16(14)21(13)23;/h5-6,9-10,13,21H,7-8,11-12H2,1-4H3;1H/q+1;/p-1/t13-,21+,23-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26ClNO4
Molecular Weight 403.9
AlogP 2.36
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 36.92
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Magnaporthe oryzae
- - - - 0
Phaeosphaeria nodorum
- - - - 0
Phytophthora infestans
- - - - 0
Rhizoctonia solani
- - - - 0
Ustilago maydis
- - - - 0
Zymoseptoria tritici
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2270075
PubChem 76334095
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