[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
| Internal ID | c789e7f6-c0ed-4e04-a9aa-33f384863bc8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC#CC#CC=C1C=CC2(O1)CC(CO2)OC(=O)CC(C)C |
| SMILES (Isomeric) | CC#CC#C/C=C/1\C=C[C@@]2(O1)C[C@H](CO2)OC(=O)CC(C)C |
| InChI | InChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3/b15-8+/t16-,18-/m1/s1 |
| InChI Key | BNSCLXCFIRYOIH-VZZNNSKRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e5s8r-2-hexa-24-diynylidene-16-dioxaspiro44non-3-en-8-yl-3-methylbutanoate.jpg "2D Structure of [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.83% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.81% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.80% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.65% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.42% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 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.
| Tanacetum parthenium |
| PubChem | 163056801 |
| LOTUS | LTS0220676 |
| wikiData | Q104939000 |