(5S)-4-(3-bromo-4-chloro-4-methylcyclohexyl)-5-hydroxy-5-methylfuran-2-one
| Internal ID | 4ed0fc7e-8952-4ad8-8ab7-717188d6c9b4 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | (5S)-4-(3-bromo-4-chloro-4-methylcyclohexyl)-5-hydroxy-5-methylfuran-2-one |
| SMILES (Canonical) | CC1(CCC(CC1Br)C2=CC(=O)OC2(C)O)Cl |
| SMILES (Isomeric) | C[C@]1(C(=CC(=O)O1)C2CCC(C(C2)Br)(C)Cl)O |
| InChI | InChI=1S/C12H16BrClO3/c1-11(14)4-3-7(5-9(11)13)8-6-10(15)17-12(8,2)16/h6-7,9,16H,3-5H2,1-2H3/t7?,9?,11?,12-/m0/s1 |
| InChI Key | ARPGIRZFNMNODV-MPRHQYADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16BrClO3 |
| Molecular Weight | 323.61 g/mol |
| Exact Mass | 321.99713 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.00 |
| 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 | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.93% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.50% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.18% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.55% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.14% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.13% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.52% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.67% | 92.94% |
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 | 163187553 |
| LOTUS | LTS0081981 |
| wikiData | Q102165773 |