Lactone acid n-butyl ester
| Internal ID | a3735a1e-191e-46b4-982c-94514bbfa922 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | butyl 3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoate |
| SMILES (Canonical) | CCCCOC(=O)CCC1C(=C(C(=O)O1)O)C2=CC=CC=C2 |
| SMILES (Isomeric) | CCCCOC(=O)CCC1C(=C(C(=O)O1)O)C2=CC=CC=C2 |
| InChI | InChI=1S/C17H20O5/c1-2-3-11-21-14(18)10-9-13-15(16(19)17(20)22-13)12-7-5-4-6-8-12/h4-8,13,19H,2-3,9-11H2,1H3 |
| InChI Key | MBRSJCGZRGJMRR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
| 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 | 97.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.99% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.05% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.06% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.78% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.10% | 94.62% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.13% | 93.04% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.12% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 139590532 |
| LOTUS | LTS0233360 |
| wikiData | Q104171543 |