6-acetylbisdethiobis(methylthio)gliotoxin
AlkaPlorer ID: AK120182
Synonym: None
IUPAC Name: [(3R,5aS,6S,10aR)-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate
Structure
SMILES: CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C
InChI: InChI=1S/C17H22N2O5S2/c1-10(21)24-12-7-5-6-11-8-16(25-3)14(22)18(2)17(9-20,26-4)15(23)19(16)13(11)12/h5-7,12-13,20H,8-9H2,1-4H3/t12-,13-,16+,17+/m0/s1
InChIKey: VXWHYQLJXLMKDT-WRFANHODSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Dichotomomyces | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 398.5060000000002
TPSA？: 87.14999999999999
MolLogP？: 0.5981000000000001
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | IC50 | 10000.0 | nM | 10.1016/j.ejmech.2012.08.010 |
| Homo sapiens | Histone-lysine N-methyltransferase SUV39H1 | IC50 | 10000.0 | nM | 10.1016/j.ejmech.2012.08.010 |
| Homo sapiens | Jurkat | IC50 | 125000.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 6500.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei rhodesiense | Rhodesain | IC50 | 12800.0 | nM | 10.1016/j.bmc.2010.02.034 |
| None | Unchecked | IC50 | 50000.0 | nM | 10.1016/j.bmc.2010.02.034 |
| None | Unchecked | Ratio IC50 | 19.2 | uM | 10.1016/j.bmc.2010.02.034 |