Dehydrobis(Methylthio)Gliotoxin
AlkaPlorer ID: AK051442
Synonym: None
IUPAC Name: (3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dione
Structure
SMILES: CS[C@]1(CO)C(=O)N2C3=C(C=CC=C3O)C[C@@]2(SC)C(=O)N1C
InChI: InChI=1S/C15H18N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,18-19H,7-8H2,1-3H3/t14-,15-/m1/s1
InChIKey: BUSZSWVUELPPBM-HUUCEWRRSA-N
Reference
A new gliotoxin analogue from a marine-derived fungus<i>Aspergillus fumigatus</i>Fres
PubChem CID: 13989139
LOTUS: LTS0268719
SuperNatural Ⅲ: SN0035990-01
NPASS: NPC302235
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus fumigatus | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
| Penicillium sp. | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 354.4530000000001
TPSA？: 81.08
MolLogP？: 0.8642000000000001
Number of H-Donors: 2
Number of H-Acceptors: 6
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 | 58000.0 | nM | 10.1021/np200740e |
| Homo sapiens | Histone-lysine N-methyltransferase SETD7 | Inhibition | nan | % | 10.1021/np200740e |
| Homo sapiens | Jurkat | IC50 | 141000.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Mus musculus | P388 | IC50 | 110.0 | nM | 10.1021/np200740e |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 8500.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei rhodesiense | Rhodesain | IC50 | 19500.0 | nM | 10.1016/j.bmc.2010.02.034 |
| None | Unchecked | IC50 | 16900.0 | 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 | 16.6 | uM | 10.1016/j.bmc.2010.02.034 |