[(1S,2S,3R,5R,8S,9Z,13S,14S,15S,17S,19R)-15-acetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate
| Internal ID | 7b72c207-7934-41a4-98f3-4ac0aeb1c80f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,5R,8S,9Z,13S,14S,15S,17S,19R)-15-acetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1CCC(=CC2C3(C(C4C1(C(CC5C4(O5)C)OC(=O)C)C)O)C(O3)(C(=O)O2)C)C |
| SMILES (Isomeric) | CCC(=O)O[C@H]1CC/C(=C\[C@H]2[C@]3([C@H]([C@@H]4[C@@]1([C@H](C[C@H]5[C@@]4(O5)C)OC(=O)C)C)O)[C@@](O3)(C(=O)O2)C)/C |
| InChI | InChI=1S/C25H34O9/c1-7-18(27)31-14-9-8-12(2)10-17-25(24(6,34-25)21(29)32-17)20(28)19-22(14,4)15(30-13(3)26)11-16-23(19,5)33-16/h10,14-17,19-20,28H,7-9,11H2,1-6H3/b12-10-/t14-,15-,16-,17-,19+,20-,22-,23-,24-,25-/m0/s1 |
| InChI Key | HPPQLBZHKCZSJK-OAGMCEPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O9 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5R,8S,9Z,13S,14S,15S,17S,19R)-15-acetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c0636410-8612-11ee-a806-bbb10567d670.jpg "2D Structure of [(1S,2S,3R,5R,8S,9Z,13S,14S,15S,17S,19R)-15-acetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.48% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.95% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.50% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.52% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.19% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.78% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.92% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.57% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.13% | 99.17% |
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 | 15119597 |
| LOTUS | LTS0129136 |
| wikiData | Q105031804 |