[17-Acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] 3,4-dimethylpent-2-enoate
| Internal ID | 3827bb63-3791-46fe-85fd-faaa41cdb451 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | [17-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] 3,4-dimethylpent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O16/c1-12(2)13(3)7-20(38)48-26-28-33-11-45-34(28,50-15(5)36)29(43)24(42)27(33)32(6)9-17(37)25(14(4)16(32)8-19(33)47-30(26)44)49-31-23(41)22(40)21(39)18(10-35)46-31/h7,12,16,18-19,21-24,26-29,31,35,39-43H,8-11H2,1-6H3 |
| InChI Key | WMXYOLGXTPAQMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46O16 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [17-Acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] 3,4-dimethylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/40cca1e0-85d8-11ee-b493-d15fa12e5349.jpg "2D Structure of [17-Acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] 3,4-dimethylpent-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 | 99.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.30% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.80% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.35% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.42% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.13% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.04% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.25% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.59% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.29% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.91% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.82% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.73% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.08% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.76% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.85% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.20% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.19% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.95% | 82.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.07% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.04% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.74% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.56% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.05% | 95.71% |
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.
| Brucea javanica |
| PubChem | 163010438 |
| LOTUS | LTS0096703 |
| wikiData | Q105308915 |