Manzamine B
AlkaPlorer ID: AK012635
Synonym: None
IUPAC Name: (1R,2R,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,21-diene
Structure
SMILES: C1=C\CC[C@]23CN4CCCC/C=C\CC[C@@]5(O[C@H]5[C@@H](C5=NC=CC6=C5NC5=CC=CC=C56)[C@@H]2CC4)[C@@H]3NCCCC/1
InChI: InChI=1S/C36H46N4O/c1-3-7-13-21-38-34-35(19-11-5-1)25-40-23-14-8-4-2-6-12-20-36(34)33(41-36)30(28(35)18-24-40)32-31-27(17-22-37-32)26-15-9-10-16-29(26)39-31/h1-2,5-6,9-10,15-17,22,28,30,33-34,38-39H,3-4,7-8,11-14,18-21,23-25H2/b5-1-,6-2-/t28-,30+,33-,34+,35-,36-/m0/s1
InChIKey: VLWWSOADVQPMJO-ZOSDTVTQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Acanthostrongylophora | Petrosiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 550.791
TPSA？: 56.48
MolLogP？: 7.258000000000008
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Acetylcholinesterase | Activity | nan | None | 10.1021/np0601399 |
| Homo sapiens | A549 | IC50 | 4.5 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | A549 | IC50 | 5800.0 | nM | 10.1016/j.ejmech.2021.113839 |
| Homo sapiens | Beta-secretase 1 | Activity | nan | None | 10.1021/np0601399 |
| Homo sapiens | HT-29 | IC50 | 1.6 | ug.mL-1 | 10.1021/np50096a015 |
| Homo sapiens | K562 | IC50 | 5200.0 | nM | 10.1016/j.ejmech.2021.113839 |
| Mus musculus | P388 | IC50 | 6.6 | ug.mL-1 | 10.1021/np50096a015 |
| None | NON-PROTEIN TARGET | IC50 | nan | None | 10.1021/np50096a015 |
| None | Unchecked | IC50 | 6.0 | ug.mL-1 | 10.1016/j.ejmech.2021.113688 |