3alpha,15-Diacetoxy-12,13-epoxy-trichothec-9-ene
| Internal ID | 600d3e08-6abb-460a-aa25-6dcac76192b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,9R,11S,12R)-4-acetyloxy-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C |
| SMILES (Isomeric) | CC1=CC2C(CC1OC(=O)C)([C@]3([C@@H](C([C@H]([C@]34CO4)O2)O)O)C)COC(=O)C |
| InChI | InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,6-12(9)26-11(3)21)17(4)15(23)14(22)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12?,13?,14?,15-,16-,17-,18?,19-/m1/s1 |
| InChI Key | WICDLKOHDNRYPM-BTNZBONYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O8 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -0.90 |
| NSC-633841 |
| 3.alpha.,15-diacetoxy-12,13-epoxy-trichothec-9-ene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.03% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.64% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.02% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.16% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.80% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.67% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.30% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Epimedium pubescens |
| Magnolia denudata |