[4-(1-acetyloxyethyl)-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] 3-methylpent-2-enoate
| Internal ID | 9d32103f-de21-4bf5-951d-dc840c60d438 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [4-(1-acetyloxyethyl)-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] 3-methylpent-2-enoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)C=C(C)CC)C(C)C)C(C(=O)O1)C(C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)C=C(C)CC)C(C)C)C(C(=O)O1)C(C)OC(=O)C |
| InChI | InChI=1S/C28H42O8/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)28(35-26(31)16(6)11-2)36-27(32)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,28H,7,10-11,13H2,1-6,8-9H3 |
| InChI Key | BYLJOPYWVHDOGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [4-(1-acetyloxyethyl)-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] 3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e4af4f0-85cd-11ee-a951-f347e8a49572.jpg "2D Structure of [4-(1-acetyloxyethyl)-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] 3-methylpent-2-enoate")
| 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 | 97.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.48% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.47% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.16% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.28% | 92.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.89% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.72% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.46% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.88% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.31% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.60% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.19% | 96.47% |
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.
| Tussilago farfara |
| PubChem | 73087228 |
| LOTUS | LTS0234638 |
| wikiData | Q104949512 |