[5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
| Internal ID | 4119c8ae-5950-444f-846a-6537944b3168 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate |
| SMILES (Canonical) | CCC(C)CC(=O)OC1C2C(CC(=C1C(C)CCCO)C)OC(=O)C2=C |
| SMILES (Isomeric) | CCC(C)CC(=O)OC1C2C(CC(=C1C(C)CCCO)C)OC(=O)C2=C |
| InChI | InChI=1S/C21H32O5/c1-6-12(2)10-17(23)26-20-18(13(3)8-7-9-22)14(4)11-16-19(20)15(5)21(24)25-16/h12-13,16,19-20,22H,5-11H2,1-4H3 |
| InChI Key | RHNRTKTXTFENOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f53c5380-864e-11ee-8963-f5530bde19ae.jpg "2D Structure of [5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.72% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.98% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.00% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.92% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.85% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.06% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.94% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.71% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.21% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.48% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.77% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.54% | 96.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.27% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.26% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.19% | 94.66% |
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.
| Inula japonica |
| PubChem | 75581910 |
| LOTUS | LTS0082820 |
| wikiData | Q105236533 |