[(1S,2R,3R,5S,9S,10R,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl] (2R)-2-methylbutanoate
| Internal ID | f7a938b9-aa0d-4d22-8923-5adde6dc7af7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1S,2R,3R,5S,9S,10R,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2C(C3C4(C=CC3(C1(C)O)OO4)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]4(C=C[C@]3([C@]1(C)O)OO4)C)OC(=O)C2=C |
| InChI | InChI=1S/C20H26O7/c1-6-10(2)16(21)24-13-9-12-11(3)17(22)25-14(12)15-18(4)7-8-20(15,27-26-18)19(13,5)23/h7-8,10,12-15,23H,3,6,9H2,1-2,4-5H3/t10-,12+,13-,14+,15-,18-,19-,20+/m1/s1 |
| InChI Key | CUOLHDCSNYOKFZ-RECCWCMFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5S,9S,10R,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/161062f0-859c-11ee-bfec-3f5498a1f62d.jpg "2D Structure of [(1S,2R,3R,5S,9S,10R,11R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.94% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.23% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.46% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.50% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.39% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.76% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
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.
| Achillea odorata |
| PubChem | 162903848 |
| LOTUS | LTS0098786 |
| wikiData | Q104970395 |