[(1S,2S,8R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
| Internal ID | 60eb80a2-5ba4-4067-acd8-3356c9bee6b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(1S,2S,8R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CC2C(C3C1(C(CC4C3(O4)C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@@H]1CC2[C@@H]([C@@H]3C1([C@H](C[C@@H]4[C@]3(O4)C)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C20H28O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9,11-14,16-17,21H,3,6-8H2,1-2,4-5H3/t11?,12-,13+,14+,16-,17+,19?,20+/m0/s1 |
| InChI Key | CBQFGDQOTBNMNS-UOOYFLOOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,8R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/34a1a0a0-8591-11ee-8ce7-91b23a55ba1a.jpg "2D Structure of [(1S,2S,8R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.44% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.07% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.94% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.33% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.63% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.07% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.14% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.78% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.32% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
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.
| Pluchea dioscoridis |
| PubChem | 162936387 |
| LOTUS | LTS0265480 |
| wikiData | Q104952648 |