Ptilomycalin E
AlkaPlorer ID: AK142554
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@@H]1C=CCC[C@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCCNC(=N)N)CCCNC(=N)N)[C@@]5(CCC[C@H](C)O5)NC(=N2)N34)O1
InChI: InChI=1S/C47H84N10O5/c1-3-38-24-16-17-28-46(62-38)35-37-26-27-39-41(47(29-21-23-36(2)61-47)55-45(54-46)57(37)39)42(59)60-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(58)56(33-22-31-53-44(50)51)32-19-18-30-52-43(48)49/h16,24,36-39,41H,3-15,17-23,25-35H2,1-2H3,(H,54,55)(H4,48,49,52)(H4,50,51,53)/t36-,37+,38+,39-,41-,46+,47-/m0/s1
InChIKey: JFJFWBRQIDWLLM-NQGDZRSBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monanchora unguiculata | Monanchora | Crambeidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 869.2539999999997
TPSA？: 216.50000000000003
MolLogP？: 6.894940000000009
Number of H-Donors: 7
Number of H-Acceptors: 10
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 850.0 | nM | 10.1021/acs.jnatprod.6b01079 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 350.0 | nM | 10.1021/acs.jnatprod.6b01079 |
| None | Unchecked | Ratio IC50 | 2.4 | None | 10.1021/acs.jnatprod.6b01079 |