[5-Acetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylbut-2-enoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate
| Internal ID | d9fad7e4-5b31-4139-850e-f5db5c952cad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [5-acetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylbut-2-enoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2(COC3C2C1(C(C(C3OC(=O)C(=CC)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC(C2(COC3C2C1(C(C(C3OC(=O)C(=CC)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C |
| InChI | InChI=1S/C41H56O12/c1-12-21(3)37(45)52-31-18-30(51-25(7)43)39(8)20-49-34-35(39)40(31,9)29(17-32(44)47-11)41(10,36(34)53-38(46)22(4)13-2)33-23(5)27(26-14-15-48-19-26)16-28(33)50-24(6)42/h13-15,19,21,27-31,34-36H,12,16-18,20H2,1-11H3 |
| InChI Key | JYFDQRSOVITLMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56O12 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylbut-2-enoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/341f84a0-8611-11ee-a9db-4f0fd0e1b64e.jpg "2D Structure of [5-Acetyloxy-10-[5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylbut-2-enoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate")
| 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 | 98.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.59% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.68% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.63% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.61% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.12% | 92.62% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.71% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.73% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.68% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.27% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.76% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.61% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.96% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.52% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.59% | 81.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.41% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.28% | 96.47% |
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 | 85254479 |
| LOTUS | LTS0252479 |
| wikiData | Q105136963 |