None
AlkaPlorer ID: AK322145
Synonym: None
IUPAC Name: (1R,3S,4R,9R,10S,13Z,22S,23S,26R,27S,31R,32S,35Z,44R,45R)-50,53-bis(9H-pyrido[3,4-b]indol-1-yl)-2,25-dioxa-8,19,30,41-tetrazadecacyclo[24.20.2.23,8.210,22.232,44.119,23.141,45.01,30.09,23.031,45]hexapentaconta-13,35,50,53-tetraene-4,10,27,32-tetrol
Structure
SMILES: O[C@@H]1CCCN2CC[C@@H]1O[C@@]13CC[C@@H](OC[C@]45CN6CCCC/C=C\CC[C@](O)(C=C(C7=C8NC9=CC=CC=C9C8=CC=N7)[C@@H]4CC6)[C@H]25)[C@@H](O)CCN1[C@@H]1[C@]2(CN4CCCC/C=C\CC[C@]1(O)C=C(C1=C5NC6=CC=CC=C6C5=CC=N1)[C@@H]2CC4)C3
InChI: InChI=1S/C72H90N8O6/c81-58-22-17-37-79-40-29-61(58)86-72-32-23-60(85-47-69-46-78-36-16-8-3-1-5-13-30-70(83,66(69)79)42-53(55(69)27-39-78)63-65-51(25-34-74-63)49-19-10-12-21-57(49)76-65)59(82)28-41-80(72)67-68(44-72)45-77-35-15-7-4-2-6-14-31-71(67,84)43-52(54(68)26-38-77)62-64-50(24-33-73-62)48-18-9-11-20-56(48)75-64/h1-2,5-6,9-12,18-21,24-25,33-34,42-43,54-55,58-61,66-67,75-76,81-84H,3-4,7-8,13-17,22-23,26-32,35-41,44-47H2/b5-1-,6-2-/t54-,55-,58+,59-,60+,61-,66+,67+,68-,69+,70-,71-,72+/m0/s1
InChIKey: QBYWKABDYAEEIS-VZMZVYMRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Petrosiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Acanthostrongylophora | Petrosiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1163.5619999999997
TPSA？: 169.7
MolLogP？: 10.673999999999996
Number of H-Donors: 6
Number of H-Acceptors: 12
RingCount: 16
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | Activity | nan | None | 10.1021/np0400095 |
| Cryptococcus neoformans | Cryptococcus neoformans | IC50 | 3.0 | ug.mL-1 | 10.1021/np0400095 |
| Homo sapiens | Glycogen synthase kinase-3 beta | Inhibition | 82.0 | % | 10.1021/np0601399 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 2300.0 | nM | 10.1021/np0400095 |
| Leishmania donovani | Leishmania donovani | IC50 | 4.2 | ug.mL-1 | 10.1021/np0400095 |
| Leishmania donovani | Leishmania donovani | IC90 | 8.2 | ug.mL-1 | 10.1021/np0400095 |
| Mycobacterium intracellulare | Mycobacterium intracellulare | IC50 | 3.0 | ug.mL-1 | 10.1021/np0400095 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Activity | 44.0 | % | 10.1021/np0703702 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 2.0 | ug.mL-1 | 10.1021/np0400095 |
| Oryzias latipes | Oryzias latipes | LD50 | 0.82 | uM | 10.1021/np0601399 |
| Plasmodium berghei | Plasmodium berghei | Survival | 9.0 | day | 10.1016/j.bmc.2009.02.050 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 1.7 | ug.mL-1 | 10.1021/np0400095 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2.8 | ug.mL-1 | 10.1021/np0400095 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np0400095 |
| None | ADMET | ED50 | 2.45 | uM | 10.1021/np0601399 |
| None | ADMET | Ratio | 3.0 | None | 10.1021/np0601399 |