[5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate
| Internal ID | a2ea88c1-81cd-4dae-9b61-5994383b8ddb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [5,7-diacetyloxy-10-[3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3 |
| InChI Key | BMWZKYUHNUEOJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H48O11 |
| Molecular Weight | 656.80 g/mol |
| Exact Mass | 656.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/677ac800-845a-11ee-aacc-e7383ca17765.jpg "2D Structure of [5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-hydroxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylbut-2-enoate")
| 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 | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.84% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.48% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.86% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.41% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.27% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.19% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.41% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.87% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.42% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.36% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.78% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.27% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.26% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
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.
| Melia azedarach |
| PubChem | 73042115 |
| LOTUS | LTS0163790 |
| wikiData | Q104938629 |