2-Descarboxy-2-(methoxycarbonyl)-19-deoxylimonoic acid 16,17-lactone
| Internal ID | 8ce5fd18-85ba-4e36-9c86-dbb4743bc6ca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 2-[7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(C(O1)CC(=O)OC)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C |
| SMILES (Isomeric) | CC1(C2CC(=O)C3(C(C2(C(O1)CC(=O)OC)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C |
| InChI | InChI=1S/C27H34O8/c1-23(2)16-11-17(28)26(5)15(25(16,4)18(34-23)12-19(29)31-6)7-9-24(3)20(14-8-10-32-13-14)33-22(30)21-27(24,26)35-21/h8,10,13,15-16,18,20-21H,7,9,11-12H2,1-6H3 |
| InChI Key | PIMHETLTQXNYHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.50 |
| 2494-62-4 |
| 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 | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.32% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.20% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.23% | 92.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.28% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.54% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.72% | 100.00% |
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.
| Bouchardatia neurococca |
| Vepris bilocularis |
| PubChem | 3646272 |
| LOTUS | LTS0099628 |
| wikiData | Q105209601 |