methyl (Z)-3-[(1R,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-oxopent-2-enoate
| Internal ID | 2689a29f-4e3c-43a7-93b6-c9adc5cd0a68 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | methyl (Z)-3-[(1R,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-oxopent-2-enoate |
| SMILES (Canonical) | CC(=O)C(=CC(=O)OC)C1CCC(C(C1)Br)(C)Cl |
| SMILES (Isomeric) | CC(=O)/C(=C\C(=O)OC)/[C@@H]1CC[C@]([C@H](C1)Br)(C)Cl |
| InChI | InChI=1S/C13H18BrClO3/c1-8(16)10(7-12(17)18-3)9-4-5-13(2,15)11(14)6-9/h7,9,11H,4-6H2,1-3H3/b10-7+/t9-,11+,13+/m1/s1 |
| InChI Key | QTMNXLZAJOBDAZ-KZRVCKTCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18BrClO3 |
| Molecular Weight | 337.64 g/mol |
| Exact Mass | 336.01278 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl (Z)-3-[(1R,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-oxopent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-z-3-1r3s4s-3-bromo-4-chloro-4-methylcyclohexyl-4-oxopent-2-enoate.jpg "2D Structure of methyl (Z)-3-[(1R,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-4-oxopent-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.32% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.56% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.62% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.09% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.51% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.59% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.12% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.83% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.65% | 91.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.44% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.44% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.77% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.18% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.50% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.93% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.94% | 98.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.74% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.67% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.93% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.14% | 97.53% |
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 | 162909280 |
| LOTUS | LTS0059731 |
| wikiData | Q105227815 |