[(1S,4E,9R,10R,11Z,14R,15S)-15-hydroxy-1,4,11-trimethyl-7,16,17-trioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11-dien-10-yl] acetate
| Internal ID | 9532f57c-67da-446d-b416-7d071304f539 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,4E,9R,10R,11Z,14R,15S)-15-hydroxy-1,4,11-trimethyl-7,16,17-trioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11-dien-10-yl] acetate |
| SMILES (Canonical) | CC1=C2C(CC(=O)O2)C(C(=CCC3C(CC1)(OC(=O)C(=O)C3(C(C)C)O)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\2/[C@H](CC(=O)O2)[C@H](/C(=C\C[C@H]3[C@](CC1)(OC(=O)C(=O)[C@@]3(C(C)C)O)C)/C)OC(=O)C |
| InChI | InChI=1S/C24H32O8/c1-12(2)24(29)17-8-7-13(3)19(30-15(5)25)16-11-18(26)31-20(16)14(4)9-10-23(17,6)32-22(28)21(24)27/h7,12,16-17,19,29H,8-11H2,1-6H3/b13-7-,20-14+/t16-,17+,19+,23+,24+/m1/s1 |
| InChI Key | CESQHLZQMYFGMZ-HKWPPRQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4E,9R,10R,11Z,14R,15S)-15-hydroxy-1,4,11-trimethyl-7,16,17-trioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11-dien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fef10840-860c-11ee-8b5f-47c95a5a75c9.jpg "2D Structure of [(1S,4E,9R,10R,11Z,14R,15S)-15-hydroxy-1,4,11-trimethyl-7,16,17-trioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11-dien-10-yl] acetate")
| 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 | 98.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.05% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.89% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.21% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.40% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.97% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.22% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
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.
| There are no matching plants. |
| PubChem | 637107 |
| LOTUS | LTS0088701 |
| wikiData | Q104956026 |