dimethyl (1R,4S,5R,6S,7S,8R,11S,12R,14S,15S)-12,14-diacetyloxy-7-hydroxy-6-[(1S,2R,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
| Internal ID | 7292a9da-9139-4d50-8773-bcb831637cbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | dimethyl (1R,4S,5R,6S,7S,8R,11S,12R,14S,15S)-12,14-diacetyloxy-7-hydroxy-6-[(1S,2R,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| SMILES (Canonical) | CC(=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(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@H]2[C@@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@@]8(C=CO[C@H]8O7)O)C(=O)OC)C(=O)OC)OC(=O)C |
| InChI | InChI=1S/C32H40O15/c1-13(33)44-16-10-17(45-14(2)34)30(25(37)40-6)12-42-19-22(30)29(16)11-43-20(24(36)39-5)21(29)27(3,23(19)35)32-18-9-15(28(32,4)47-32)31(38)7-8-41-26(31)46-18/h7-8,15-23,26,35,38H,9-12H2,1-6H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,26+,27+,28+,29+,30+,31-,32+/m1/s1 |
| InChI Key | WCKRCDIVSWWTJC-MDVWXCEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H40O15 |
| Molecular Weight | 664.60 g/mol |
| Exact Mass | 664.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,4S,5R,6S,7S,8R,11S,12R,14S,15S)-12,14-diacetyloxy-7-hydroxy-6-[(1S,2R,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ece84430-86f4-11ee-aaaf-e56d32540481.jpg "2D Structure of dimethyl (1R,4S,5R,6S,7S,8R,11S,12R,14S,15S)-12,14-diacetyloxy-7-hydroxy-6-[(1S,2R,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-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 | 98.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.69% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.33% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.87% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.48% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.83% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.00% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.96% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.73% | 92.94% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.95% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
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 | 162933926 |
| LOTUS | LTS0229364 |
| wikiData | Q105301834 |