Molecule ID: 10393120

IUPAC Name: (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-hydroxy-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 that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a 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. It derives from a manzamine A.

SMILES: Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1

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

InChI: InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30-,34+,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 75.6 Ų
- LogP: 5.3