Methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate
| Internal ID | 2e48477e-d314-4b49-b40b-5e6f1134c3a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)C(C(=O)OC)O)C)C)C5=COC=C5 |
| SMILES (Isomeric) | CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)C(C(=O)OC)O)C)C)C5=COC=C5 |
| InChI | InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3 |
| InChI Key | LUDUHKJIKKLONS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/fb7925e0-8632-11ee-b8b5-352deedbf7dc.jpg "2D Structure of Methyl 2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate")
| 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 | 98.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.50% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.19% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.50% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.45% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.34% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.61% | 92.88% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.80% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.02% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.57% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.03% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.93% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.52% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.23% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.16% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.13% | 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.
| Khaya senegalensis |
| Swietenia mahagoni |
| PubChem | 4016672 |
| LOTUS | LTS0099473 |
| wikiData | Q105157353 |