[(1S,4R,5R,6R,7S,8R,11R,19R)-4,5-dihydroxy-6,14,17-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-trien-8-yl] (2R)-2-methylbutanoate
| Internal ID | ea87082b-0fcf-4ac8-ab71-abee1bf48c6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [(1S,4R,5R,6R,7S,8R,11R,19R)-4,5-dihydroxy-6,14,17-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-trien-8-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-6-11(2)22(27)32-19-18-14(5)21(26)25(29)20-17-13(4)8-7-12(3)15(17)9-16(31-23(19)28)24(18,20)10-30-25/h7-8,11,14,16,18-21,26,29H,6,9-10H2,1-5H3/t11-,14-,16-,18-,19-,20-,21-,24+,25-/m1/s1 |
| InChI Key | VKVWZVMINVDSAR-NCTXFZRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5R,6R,7S,8R,11R,19R)-4,5-dihydroxy-6,14,17-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-trien-8-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b50e3790-8586-11ee-b722-ab9b8f788a84.jpg "2D Structure of [(1S,4R,5R,6R,7S,8R,11R,19R)-4,5-dihydroxy-6,14,17-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-13,15,17-trien-8-yl] (2R)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.99% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.25% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.79% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.20% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.40% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.35% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.44% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.39% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.21% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.35% | 93.56% |
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.
| Ailanthus excelsus |
| PubChem | 162875066 |
| LOTUS | LTS0162524 |
| wikiData | Q105288133 |