Molecule ID: 11090783

IUPAC Name: N'-[3-(dimethylamino)propyl]-N'-methyl-N-[(1S,2R,5S,6S,7S,8R,9R)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.16,9.01,5]tridecan-7-yl]butane-1,4-diamine

Description: The molecule is a bridged compound with a trimethylspermidine side chain. It is isolated from Chaetosphaeronema hispidulum (Cda) Moesz NR 7127 and has been shown to exhibit inhibitory activity against phosphatidylinositol-specific phospholipase C (PLC). It has a role as a metabolite and an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is a bridged compound, a tertiary amino compound and a cyclic ether.

SMILES: C[C@@H]1CC[C@H]2[C@]13CC[C@@]1(C)O[C@]2(C)[C@@H](NCCCCN(C)CCCN(C)C)[C@H]1C3

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

InChI: InChI=1S/C25H47N3O/c1-19-10-11-21-24(3)22(20-18-25(19,21)13-12-23(20,2)29-24)26-14-7-8-16-28(6)17-9-15-27(4)5/h19-22,26H,7-18H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 27.7 Ų
- LogP: 3.9