Methyl 13-acetyloxy-8-hydroxy-7-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-7-methyl-15-(2-methylbut-2-enoyloxy)-4,5-dioxo-3,10-dioxatetracyclo[7.6.1.01,6.012,16]hexadecane-12-carboxylate
| Internal ID | 574364dd-f169-4eef-90f2-9a2a29c5fd17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 13-acetyloxy-8-hydroxy-7-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-7-methyl-15-(2-methylbut-2-enoyloxy)-4,5-dioxo-3,10-dioxatetracyclo[7.6.1.01,6.012,16]hexadecane-12-carboxylate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(=O)C(=O)C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)C(=O)OC)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(=O)C(=O)C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)C(=O)OC)OC(=O)C |
| InChI | InChI=1S/C34H40O15/c1-7-14(2)25(38)47-17-11-18(46-15(3)35)32(27(40)42-6)13-44-21-23(32)31(17)12-45-26(39)20(36)22(31)29(4,24(21)37)34-19-10-16(30(34,5)49-34)33(41)8-9-43-28(33)48-19/h7-9,16-19,21-24,28,37,41H,10-13H2,1-6H3 |
| InChI Key | FVXHIIOWYYDNGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40O15 |
| Molecular Weight | 688.70 g/mol |
| Exact Mass | 688.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of Methyl 13-acetyloxy-8-hydroxy-7-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-7-methyl-15-(2-methylbut-2-enoyloxy)-4,5-dioxo-3,10-dioxatetracyclo[7.6.1.01,6.012,16]hexadecane-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f4cd04a0-85b3-11ee-91e1-ebba8fff36e6.jpg "2D Structure of Methyl 13-acetyloxy-8-hydroxy-7-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-7-methyl-15-(2-methylbut-2-enoyloxy)-4,5-dioxo-3,10-dioxatetracyclo[7.6.1.01,6.012,16]hexadecane-12-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.34% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.74% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.19% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.03% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.23% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.76% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.04% | 89.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.53% | 95.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.48% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.29% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.14% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.71% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.45% | 97.25% |
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 indica |
| PubChem | 162974827 |
| LOTUS | LTS0152877 |
| wikiData | Q105002941 |