Molecule ID: 2703

IUPAC Name: 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Description: The molecule is a benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antibacterial agent and an antineoplastic agent. It is a benzophenanthridine alkaloid and an organic cation.

SMILES: COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC

SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N+1][Branch1][C][C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2][O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][O][C]

InChI: InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

Molecular Properties:
- Polar Surface Area: 40.8 Ų
- LogP: 4.6