[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate
| Internal ID | 9b5ff905-06a2-4b65-9b37-46a52b553839 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=C(C(CC1C2=COC=C2)OC(=O)C)C3(C(C4(C(CC(C5(C4C(C3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5([C@@H]4[C@H]([C@H]3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C |
| InChI | InChI=1S/C37H50O12/c1-18(2)34(42)49-33-31-32-35(7,17-45-31)27(47-21(5)39)15-28(48-22(6)40)36(32,8)26(14-29(41)43-10)37(33,9)30-19(3)24(23-11-12-44-16-23)13-25(30)46-20(4)38/h11-12,16,18,24-28,31-33H,13-15,17H2,1-10H3/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1 |
| InChI Key | OVMLYMIACVFLEH-SDSCJSQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H50O12 |
| Molecular Weight | 686.80 g/mol |
| Exact Mass | 686.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9a353320-861c-11ee-8fc4-af5cb404061c.jpg "2D Structure of [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate")
| 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 | 98.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.73% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.60% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.22% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.98% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.07% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.82% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.88% | 87.67% |
| CHEMBL5028 | O14672 | ADAM10 | 84.49% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.91% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.07% | 91.19% |
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 | 15786309 |
| LOTUS | LTS0109744 |
| wikiData | Q105200835 |