Emefuran B1
| Internal ID | 36be7431-b02f-4433-a165-7c409702da56 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S)-3-hydroxy-1-[(1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-4-5-6-7-18(23)19(24)12-20-21-15(9-8-14(2)3)10-11-17(22)16(21)13-25-20/h8,10-11,18,20,22-23H,4-7,9,12-13H2,1-3H3/t18-,20-/m0/s1 |
| InChI Key | SQKPJSAFJDLBGU-ICSRJNTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.10 |
| 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 | 98.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.64% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.13% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.97% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.26% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.90% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.85% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.39% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.91% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.42% | 96.37% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.01% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589361 |
| LOTUS | LTS0202717 |
| wikiData | Q105258060 |