Methyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(3-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-11-carboxylate
| Internal ID | a280fee7-4926-4899-8bb7-f80f95b6205a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(3-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-11-carboxylate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)O)C(=O)OC)OC(=O)C |
| SMILES (Isomeric) | CC(C)CC(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)O)C(=O)OC)OC(=O)C |
| InChI | InChI=1S/C33H44O14/c1-14(2)9-20(35)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-21-22(31)30(17)12-43-25(37)23(30)28(4,24(21)36)33-19-10-16(29(33,5)47-33)32(39)7-8-41-27(32)46-19/h7-8,14,16-19,21-25,27,36-37,39H,9-13H2,1-6H3 |
| InChI Key | OLVMXZKTRMVIJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O14 |
| Molecular Weight | 664.70 g/mol |
| Exact Mass | 664.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of Methyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(3-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-11-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7467b0b0-862a-11ee-9196-6bdf1c738241.jpg "2D Structure of Methyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(3-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-11-carboxylate")
| 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 | 99.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.52% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.35% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.59% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.54% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.09% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.63% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.90% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.75% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.68% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.94% | 99.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.96% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.95% | 96.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.97% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.76% | 94.73% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.55% | 97.06% |
| CHEMBL5028 | O14672 | ADAM10 | 80.37% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.36% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
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 | 72964318 |
| LOTUS | LTS0094149 |
| wikiData | Q105194162 |