[(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (2S)-2-methylbutanoate
| Internal ID | e6ac35ed-f193-4d5d-912d-8c930b8128b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(C)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(C)O |
| InChI | InChI=1S/C20H28O7/c1-6-8(2)17(22)25-10-7-19(4,24)12-13(20(5)16(27-20)14(12)21)15-11(10)9(3)18(23)26-15/h8,10-16,21,24H,3,6-7H2,1-2,4-5H3/t8-,10+,11+,12-,13-,14-,15+,16+,19+,20-/m0/s1 |
| InChI Key | UGWSDSBZZKPRAP-QLOIESRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d41e8620-86aa-11ee-9307-c9d8dbd3a821.jpg "2D Structure of [(1S,2R,6R,7R,9R,10S,11S,12R,14S)-9,11-dihydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (2S)-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.39% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.49% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.72% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.05% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.51% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.52% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.44% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.38% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.34% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.97% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.48% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.25% | 95.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.80% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.03% | 97.28% |
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.
| Eupatorium anomalum |
| Rhinacanthus nasutus |
| PubChem | 163080799 |
| LOTUS | LTS0060771 |
| wikiData | Q105208299 |