methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate
| Internal ID | 42bff272-dbeb-4cb0-95b3-8cbfade78ea1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate |
| SMILES (Canonical) | CC(C)CC(=O)CC(C)C1CCC(C=C1)(C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)CC(C)C)[C@@H]1CC[C@@](C=C1)(C(=O)OC)O |
| InChI | InChI=1S/C16H26O4/c1-11(2)9-14(17)10-12(3)13-5-7-16(19,8-6-13)15(18)20-4/h5,7,11-13,19H,6,8-10H2,1-4H3/t12-,13-,16-/m0/s1 |
| InChI Key | ZPNVTCIACICSQA-XEZPLFJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-1r4s-1-hydroxy-4-2s-6-methyl-4-oxoheptan-2-ylcyclohex-2-ene-1-carboxylate.jpg "2D Structure of methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate")
| 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 | 99.51% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.27% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.90% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.30% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.74% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.23% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.93% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.21% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.86% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.33% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.15% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.08% | 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.
| Abies sachalinensis |
| PubChem | 163038099 |
| LOTUS | LTS0204542 |
| wikiData | Q105381023 |