methyl 2-[(1R,2R,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
| Internal ID | dae2be98-1741-42f3-936c-9d3b3fcdd7f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1R,2R,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate |
| SMILES (Canonical) | CC1(C(C2(C3CCC4(C(OC(=O)CC4=C3CC(C1O)(C2=O)O)C5=COC=C5)C)C)CC(=O)OC)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)C[C@]5([C@H](C([C@@H]([C@@]3(C5=O)C)CC(=O)OC)(C)C)O)O |
| InChI | InChI=1S/C27H34O8/c1-24(2)18(11-19(28)33-5)26(4)16-6-8-25(3)17(15(16)12-27(32,22(24)30)23(26)31)10-20(29)35-21(25)14-7-9-34-13-14/h7,9,13,16,18,21-22,30,32H,6,8,10-12H2,1-5H3/t16-,18+,21+,22+,25-,26-,27-/m1/s1 |
| InChI Key | APSSJEATMBVQCZ-HXQHIPBNSA-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) | 123.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a45c0ae0-854c-11ee-9ce7-2bd1979e257d.jpg "2D Structure of methyl 2-[(1R,2R,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-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 | 97.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.39% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.26% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.71% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.89% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.75% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.08% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.48% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.33% | 98.59% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.67% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.29% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.18% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.15% | 82.69% |
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 | 163020562 |
| LOTUS | LTS0077025 |
| wikiData | Q104916523 |