(13S,13AR)-13-HYDROXY-9,10-DIMETHOXY-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 WDKSECRHPULLOD-VOMIJIAVSA-N
Smiles Cl.COc1ccc2[C@H](O)[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC
InChI
InChI=1S/C20H21NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22;/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3;1H/t18-,19+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22ClNO5
Molecular Weight 391.85
AlogP 2.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 60.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

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 CHEMBL2270074
PubChem 76319649
CONTENTS