Molecule ID: 3082134

IUPAC Name: (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

Description: The molecule is a charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a quaternary ammonium ion and a berberine alkaloid. It derives from a (S)-scoulerine.

SMILES: COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2

SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][N@+1][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 2.6