Molecule ID: 10009623

IUPAC Name: (4aR,5aS,7R,8aR,13aS,15aS,15bR)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

Description: The molecule is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid, a primary alcohol and a ring assembly.

SMILES: O=C1C[C@@H]2OCC=C3CN4[C@@H](C5=C[C@@H]6[C@@H]7N(C5=O)c5ccccc5[C@@]75CCN7C/C(=C/CO)[C@@H]6C[C@H]75)C[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46

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

InChI: InChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37-,38-,39-,41+,42+/m0/s1

Molecular Properties:
- Polar Surface Area: 76.6 Ų
- LogP: 2.5