[4,19,20,21-Tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
| Internal ID | 083681f5-506f-4581-b80f-3ecd6d0ed7a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [4,19,20,21-tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C38H48O15/c1-16(2)32(45)52-33-34(7)23-13-24(43)36(9)28(37(23,15-47-33)31(51-20(6)42)27(48-17(3)39)30(34)50-19(5)41)26(44)29(49-18(4)40)35(8)22(21-10-11-46-14-21)12-25-38(35,36)53-25/h10-11,14,16,22-25,27-31,33,43H,12-13,15H2,1-9H3 |
| InChI Key | SLEYQPAPEGEFEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O15 |
| Molecular Weight | 744.80 g/mol |
| Exact Mass | 744.29932082 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [4,19,20,21-Tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bec2ee40-869f-11ee-8b2a-d50b2b50dc84.jpg "2D Structure of [4,19,20,21-Tetraacetyloxy-6-(furan-3-yl)-12-hydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.86% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.89% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.74% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.61% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.45% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.80% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.99% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.90% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.89% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.72% | 91.49% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.49% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.24% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.61% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.16% | 97.25% |
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 | 163083111 |
| LOTUS | LTS0027198 |
| wikiData | Q105255259 |