(5R,6R)-5-(chloromethyl)-5-hydroxy-6-(hydroxymethyl)-6-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]oxan-2-one
| Internal ID | a924d3bc-7404-4820-81d1-c4dd05ae14d9 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (5R,6R)-5-(chloromethyl)-5-hydroxy-6-(hydroxymethyl)-6-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]oxan-2-one |
| SMILES (Canonical) | CC(=CCC1C(O1)(C)C2(C(CCC(=O)O2)(CCl)O)CO)C |
| SMILES (Isomeric) | CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@](CCC(=O)O2)(CCl)O)CO)C |
| InChI | InChI=1S/C15H23ClO5/c1-10(2)4-5-11-13(3,20-11)15(9-17)14(19,8-16)7-6-12(18)21-15/h4,11,17,19H,5-9H2,1-3H3/t11-,13+,14+,15+/m1/s1 |
| InChI Key | UJAIFASNQZFBSW-UNQGMJICSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H23ClO5 |
| Molecular Weight | 318.79 g/mol |
| Exact Mass | 318.1234015 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 1.60 |
| CHEBI:223423 |
| (5R,6R)-5-(chloromethyl)-5-hydroxy-6-(hydroxymethyl)-6-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]oxan-2-one |
![2D Structure of (5R,6R)-5-(chloromethyl)-5-hydroxy-6-(hydroxymethyl)-6-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]oxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1080b140-865e-11ee-a616-35307470d76c.jpg "2D Structure of (5R,6R)-5-(chloromethyl)-5-hydroxy-6-(hydroxymethyl)-6-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]oxan-2-one")
| 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 | 97.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.59% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.45% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.24% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.82% | 91.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.85% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.67% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.03% | 96.77% |
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.
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| There are no matching plants. |
| PubChem | 145720849 |
| LOTUS | LTS0233556 |
| wikiData | Q105273813 |