Dimethyl 12-acetyloxy-7-hydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
| Internal ID | 6ce6369f-12ef-46c1-b44b-fb05de720199 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | dimethyl 12-acetyloxy-7-hydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)C(=O)OC)C(=O)OC)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)C(=O)OC)C(=O)OC)OC(=O)C |
| InChI | InChI=1S/C35H44O15/c1-8-15(2)26(38)48-18-12-19(47-16(3)36)33(28(40)43-7)14-45-21-24(33)32(18)13-46-22(27(39)42-6)23(32)30(4,25(21)37)35-20-11-17(31(35,5)50-35)34(41)9-10-44-29(34)49-20/h8-10,17-25,29,37,41H,11-14H2,1-7H3 |
| InChI Key | FNNQCONAJPWRKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H44O15 |
| Molecular Weight | 704.70 g/mol |
| Exact Mass | 704.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of Dimethyl 12-acetyloxy-7-hydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/57c623c0-881e-11ee-b207-5f0d59fb2173.jpg "2D Structure of Dimethyl 12-acetyloxy-7-hydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate")
| 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 | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.15% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.54% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.04% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.41% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.89% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.42% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.75% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.74% | 95.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.15% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.93% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
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.
| Azadirachta excelsa |
| PubChem | 72363326 |
| LOTUS | LTS0227089 |
| wikiData | Q104998401 |