methyl (2R)-2-acetyloxy-2-[(1R,3R,7S,8S,9S,12R,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
| Internal ID | 579c744f-5bef-4f66-8087-4066dea09ca1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (2R)-2-acetyloxy-2-[(1R,3R,7S,8S,9S,12R,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22-,23-,24-,27-,28-,29-/m1/s1 |
| InChI Key | QSQFOIMEVMOMIJ-FNUIRRHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-acetyloxy-2-[(1R,3R,7S,8S,9S,12R,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b727a840-85fa-11ee-99ae-d71cead473fc.jpg "2D Structure of methyl (2R)-2-acetyloxy-2-[(1R,3R,7S,8S,9S,12R,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.61% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.18% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.58% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.69% | 92.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.25% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.06% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.11% | 96.39% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.92% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
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.
| Khaya senegalensis |
| PubChem | 133561805 |
| LOTUS | LTS0127839 |
| wikiData | Q105227216 |