(10-Hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) 3-methylbutanoate
| Internal ID | 58dac8e2-34ad-43a6-91d3-7ae5fa77b451 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC1CC2C(C(C(C3(C(=O)C=C1O3)C)O)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1CC2C(C(C(C3(C(=O)C=C1O3)C)O)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H26O7/c1-9(2)6-15(22)26-17-16-11(4)19(24)25-13(16)7-10(3)12-8-14(21)20(5,27-12)18(17)23/h8-10,13,16-18,23H,4,6-7H2,1-3,5H3 |
| InChI Key | WRJDJJQAOFZYDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (10-Hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e2823090-8535-11ee-9197-f7ca0d6ebacf.jpg "2D Structure of (10-Hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.31% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.57% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.55% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.33% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.26% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.18% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.67% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.02% | 98.03% |
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.
| Neurolaena lobata |
| Neurolaena oaxacana |
| PubChem | 162860621 |
| LOTUS | LTS0221897 |
| wikiData | Q105311339 |