[2-ethyl-3-methyl-6-oxo-5-[[2,4,6-triacetyloxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(2R)-2-methylbutanoyl]phenyl]methyl]pyran-4-yl] acetate
| Internal ID | ff7b8261-ba0f-4b4d-ac3f-401be6f06dc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [2-ethyl-3-methyl-6-oxo-5-[[2,4,6-triacetyloxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(2R)-2-methylbutanoyl]phenyl]methyl]pyran-4-yl] acetate |
| SMILES (Canonical) | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2OC(=O)C)CC=C(C)CCC=C(C)C)OC(=O)C)C(=O)C(C)CC)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2OC(=O)C)C/C=C(\C)/CCC=C(C)C)OC(=O)C)C(=O)[C@H](C)CC)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C38H48O11/c1-12-22(6)33(43)32-36(47-26(10)41)28(18-17-21(5)16-14-15-20(3)4)35(46-25(9)40)29(37(32)48-27(11)42)19-30-34(45-24(8)39)23(7)31(13-2)49-38(30)44/h15,17,22H,12-14,16,18-19H2,1-11H3/b21-17+/t22-/m1/s1 |
| InChI Key | BTBAMGHCMIUGHZ-STLXWTDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O11 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of [2-ethyl-3-methyl-6-oxo-5-[[2,4,6-triacetyloxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(2R)-2-methylbutanoyl]phenyl]methyl]pyran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4843bc00-8592-11ee-b272-3bb36a78f23a.jpg "2D Structure of [2-ethyl-3-methyl-6-oxo-5-[[2,4,6-triacetyloxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(2R)-2-methylbutanoyl]phenyl]methyl]pyran-4-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.98% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.62% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.93% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.62% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.35% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.55% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.40% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.38% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.15% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.90% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.48% | 93.65% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.88% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.68% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.16% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.92% | 98.75% |
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.
| Achyrocline alata |
| PubChem | 163194797 |
| LOTUS | LTS0065835 |
| wikiData | Q104945500 |