(4S)-4-hydroxy-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one
| Internal ID | 4c7a4a12-ee51-4cda-b3da-4d8ce6bea411 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S)-4-hydroxy-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C2C(O2)C(C)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@]1([C@H]2[C@@H](O2)[C@@H](C)O)O)(C)C |
| InChI | InChI=1S/C13H20O4/c1-7-5-9(15)6-12(3,4)13(7,16)11-10(17-11)8(2)14/h5,8,10-11,14,16H,6H2,1-4H3/t8-,10+,11-,13+/m1/s1 |
| InChI Key | KHIXUQRXQIFBLI-QTFBWGAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (4S)-4-hydroxy-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s-4-hydroxy-4-2r3s-3-1r-1-hydroxyethyloxiran-2-yl-355-trimethylcyclohex-2-en-1-one.jpg "2D Structure of (4S)-4-hydroxy-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]-3,5,5-trimethylcyclohex-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.79% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.94% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.38% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.17% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.44% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.35% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.12% | 93.04% |
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.
| Deprea subtriflora |
| PubChem | 11064512 |
| LOTUS | LTS0080885 |
| wikiData | Q105141168 |