188112-82-5
AlkaPlorer ID: AK069438
Synonym: 'Batzelladine F', '(-)-Batzelladine F'
IUPAC Name: [(2R)-9-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl] (1S,4S,5S,6R,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Structure
SMILES: CCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)O[C@H](C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)N=C(N4)N65)[C@@H](C)N=C(N1)N23
InChI: InChI=1S/C37H64N6O2/c1-5-6-7-9-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-10-8-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H,38,40)(H,39,41)/t25-,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1
InChIKey: RKQUPIHFCPEGLX-OOXHEEBBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monanchora arbuscula | Monanchora | Crambeidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 624.9590000000003
TPSA？: 81.55999999999999
MolLogP？: 6.921600000000008
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Leishmania infantum | Leishmania infantum | Activity | nan | None | 10.1021/acs.jnatprod.5b00070 |
| Leishmania infantum | Leishmania infantum | IC50 | 4000.0 | nM | 10.1021/acs.jnatprod.5b00070 |
| Macaca mulatta | LLC-MK2 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.5b00070 |
| Trypanosoma cruzi | Trypanosoma cruzi | IC50 | 5000.0 | nM | 10.1021/acs.jnatprod.5b00070 |
| Trypanosoma cruzi | Trypanosoma cruzi | Ratio IC50 | 54.0 | None | 10.1021/acs.jnatprod.5b00070 |