Molecule ID: 6509753

IUPAC Name: (1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

Description: The molecule is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as an antimalarial, an antineoplastic agent, an anti-HSV-1 agent, an animal metabolite, a marine metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines.

SMILES: O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12

SELFIES: [O][C@][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][C][C][N][Branch1][N][C][C][C][C][/C][=C][\C][C][Ring2][Ring1][N][C][C@@][Ring1][=C][C][C@@H1][/C][=C][\C][C][C][C][N][Ring1][Branch2][C@H1][Ring1][O][Ring2][Ring2][Branch2]

InChI: InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.4 Ų
- LogP: 5.7