[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] 2-methylbut-2-enoate
| Internal ID | 345f774a-d7f7-4cac-b0d2-ac10d10f7533 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC(C1=C(C(OC1=O)O)C)C2(C(C(CCC2=O)O)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC(C1=C(C(OC1=O)O)C)C2(C(C(CCC2=O)O)C)C |
| InChI | InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3 |
| InChI Key | JNKNAUQBPPWDQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/87498cb0-8247-11ee-93dc-638c0c0c8189.jpg "2D Structure of [(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] 2-methylbut-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.00% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.64% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.43% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.94% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.39% | 95.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.11% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.52% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.27% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.47% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 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.
| Petasites japonicus |
| PubChem | 163040190 |
| LOTUS | LTS0205451 |
| wikiData | Q105131972 |