Pachyclavulariolide M
| Internal ID | 6c5a1cd7-4a51-4194-aed0-93e4110851ee |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,3S,8R,10R,12R,15S,16R)-2-acetyloxy-8-hydroxy-1,5,10,15-tetramethyl-6-oxo-7,11,19-trioxatetracyclo[14.2.1.04,8.010,12]nonadec-4-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O9/c1-12-7-8-17-23(6,32-17)11-24(28)18(13(2)21(27)33-24)19(29-14(3)25)20(30-15(4)26)22(5)10-9-16(12)31-22/h12,16-17,19-20,28H,7-11H2,1-6H3/t12-,16+,17+,19-,20+,22-,23+,24+/m0/s1 |
| InChI Key | ZDWIWCIAHNELKV-BSUPVGLKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H34O9 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.30 |
| ((1S,2R,3S,8R,10R,12R,15S,16R)-2-acetyloxy-8-hydroxy-1,5,10,15-tetramethyl-6-oxo-7,11,19-trioxatetracyclo(14.2.1.04,8.010,12)nonadec-4-en-3-yl) acetate |
| [(1S,2R,3S,8R,10R,12R,15S,16R)-2-acetyloxy-8-hydroxy-1,5,10,15-tetramethyl-6-oxo-7,11,19-trioxatetracyclo[14.2.1.04,8.010,12]nonadec-4-en-3-yl] acetate |
| RefChem:169446 |
| 551938-76-2 |
| CHEMBL468866 |
| 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 | 96.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.62% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.79% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.27% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.12% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.26% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.65% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.16% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.90% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10457255 |
| LOTUS | LTS0122055 |
| wikiData | Q105372797 |