[20-Acetyloxy-6-(furan-3-yl)-11,18,19-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
| Internal ID | 5e652741-13d2-41b9-a840-8ff6992fb97c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [20-acetyloxy-6-(furan-3-yl)-11,18,19-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2(C3CC(C4(C5C(=O)CC(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)O)O)C)C6=COC=C6)C)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2(C3CC(C4(C5C(=O)CC(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)O)O)C)C6=COC=C6)C)O)C |
| InChI | InChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)21-11-22(37)32(6)24-19(35)10-18(17-8-9-41-13-17)30(24,4)12-20(36)25(32)33(21,14-42-29)26(39)23(38)27(31)43-16(3)34/h8-9,13,15,18,21-27,29,37-39H,7,10-12,14H2,1-6H3 |
| InChI Key | XPONTIXOBSVZBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O11 |
| Molecular Weight | 616.70 g/mol |
| Exact Mass | 616.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [20-Acetyloxy-6-(furan-3-yl)-11,18,19-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/eed3b940-85f3-11ee-94f7-131a994682a1.jpg "2D Structure of [20-Acetyloxy-6-(furan-3-yl)-11,18,19-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.81% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.55% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.05% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.25% | 83.82% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.26% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.88% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.63% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.40% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.04% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.94% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.50% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.09% | 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 | 162921331 |
| LOTUS | LTS0149213 |
| wikiData | Q105338894 |