Aerucyclamide B
AlkaPlorer ID: AK014058
Synonym: None
IUPAC Name: (4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)C2=CSC(=N2)[C@@H]([C@@H](C)CC)N=C(O)C2=CSC(=N2)CN=C(O)[C@H]2N=C1O[C@@H]2C
InChI: InChI=1S/C24H32N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9-13,17-19H,6-8H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,17-,18+,19-/m0/s1
InChIKey: JFWABYMXSVHLEW-ZUDVWZRRSA-N
Reference
PubChem CID: 24970831
LOTUS: LTS0056996
SuperNatural Ⅲ: SN0164359-01
NPASS: NPC89592
{NPAtlas: NPA016056
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Microcystis aeruginosa | Microcystis | Microcystaceae | Chroococcales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 532.6920000000002
TPSA？: 145.14
MolLogP？: 5.066800000000004
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 700.0 | nM | 10.1016/j.bmcl.2012.06.028 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 700.0 | nM | 10.1021/np800409z |
| Rattus norvegicus | L6 | IC50 | 120000.0 | nM | 10.1021/np800409z |
| Thamnocephalus platyurus | Thamnocephalus platyurus | LC50 | 33800.0 | nM | 10.1021/np800118g |
| Trypanosoma brucei rhodesiense | Trypanosoma brucei rhodesiense | IC50 | 15900.0 | nM | 10.1021/np800409z |