[5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
| Internal ID | b71dca9f-056b-489b-811b-cc67d3b04263 |
| 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] acetate |
| SMILES (Canonical) | CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C)C(C)CCCO |
| SMILES (Isomeric) | CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C)C(C)CCCO |
| InChI | InChI=1S/C17H24O5/c1-9(6-5-7-18)14-10(2)8-13-15(11(3)17(20)22-13)16(14)21-12(4)19/h9,13,15-16,18H,3,5-8H2,1-2,4H3 |
| InChI Key | UFUQJLBYRLZFBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.30 |
| 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] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3e3d2410-8545-11ee-8eb1-7fc3982b3c70.jpg "2D Structure of [5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-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 | 96.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.85% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.92% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.89% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.88% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.79% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.02% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.28% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.04% | 98.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.57% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.32% | 97.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.37% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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 | 75581907 |
| LOTUS | LTS0092637 |
| wikiData | Q105272138 |