[(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] (E)-2-methylbut-2-enoate
| Internal ID | e3d72a3a-1dd6-4c4d-92fa-a8e5278dc846 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C3CCC4(C(CC=C4C3(C(C5C2C1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@H]5[C@H]2[C@@]1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C |
| InChI | InChI=1S/C33H44O7/c1-8-18(2)29(36)40-24-15-25(39-19(3)34)33(7)23-11-13-30(4)21(20-12-14-37-16-20)9-10-22(30)32(23,6)28(35)26-27(33)31(24,5)17-38-26/h8,10,12,14,16,21,23-28,35H,9,11,13,15,17H2,1-7H3/b18-8+/t21-,23-,24+,25-,26+,27-,28+,30-,31+,32-,33-/m0/s1 |
| InChI Key | GBQKEZBDSNAEPC-QPYFLGLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O7 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/80b4a600-870f-11ee-9221-1b5be8a7da25.jpg "2D Structure of [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] (E)-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 | 97.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.97% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.28% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.39% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.23% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.70% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.28% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.41% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.11% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.17% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.02% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.33% | 91.24% |
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 | 15213906 |
| LOTUS | LTS0261628 |
| wikiData | Q105006031 |