HC toxin
AlkaPlorer ID: AK099528
Synonym: None
IUPAC Name: (3S,6R,9S,12R)-6,9-dimethyl-3-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Structure
SMILES: C[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N=C(O)[C@@H](C)N=C1O
InChI: InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17-/m0/s1
InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
Reference
Chemical Constitution of the Host-Specific Toxin of <i>Helminthosporium carbonum</i>
PubChem CID: 13889849
LOTUS: LTS0046840
SuperNatural Ⅲ: SN0110762-04
{NPAtlas: NPA017921
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Helminthosporium | Massarinaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 436.5090000000001
TPSA？: 147.68
MolLogP？: 1.9245000000000008
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase | IC50 | 430.0 | nM | 10.1016/s0960-894x(00)00605-3 |
| Homo sapiens | Histone deacetylase 1 | Ki | 190.0 | nM | 10.1038/nchembio.313 |
| Homo sapiens | Histone deacetylase 2 | Ki | 470.0 | nM | 10.1038/nchembio.313 |
| Homo sapiens | Histone deacetylase 3 | Ki | 1350.0 | nM | 10.1038/nchembio.313 |
| Homo sapiens | Histone deacetylase 8 | Ki | 10500.0 | nM | 10.1038/nchembio.313 |
| Mus musculus | Mus musculus | IC50 | 0.015 | ug.mL-1 | 10.1021/jm00384a013 |
| Zea mays | Histone deacetylase HD2 | IC50 | 110.0 | nM | 10.1021/jm015515v |
| Zea mays | Histone deacetylase HD2 | IC50 | 110.0 | nM | 10.1021/jm030990+ |
| Zea mays | Histone deacetylase HD2 | IC50 | 110.0 | nM | 10.1021/jm049002a |