Molecule ID: 10372073

IUPAC Name: (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-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 and a ring assembly.

SMILES: C/C=C1/CN2[C@@H]([C@@H]3C(=O)N4c5ccccc5[C@@]56CCN7CC8=CCO[C@@H]3[C@@H]([C@H]45)[C@H]8C[C@H]76)C[C@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54

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

InChI: InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1

Molecular Properties:
- Polar Surface Area: 56.3 Ų
- LogP: 2.6