methyl (4R)-4-[(2S,3R)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
| Internal ID | 6e4469fa-3c6b-4e91-8f9b-d8f43077f222 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (4R)-4-[(2S,3R)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate |
| SMILES (Canonical) | CC(C)CC(=O)C(C(C)C1CCC(=CC1)C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]([C@@H]1CCC(=CC1)C(=O)OC)[C@H](C(=O)CC(C)C)O |
| InChI | InChI=1S/C16H26O4/c1-10(2)9-14(17)15(18)11(3)12-5-7-13(8-6-12)16(19)20-4/h7,10-12,15,18H,5-6,8-9H2,1-4H3/t11-,12-,15+/m0/s1 |
| InChI Key | IAUBRHPIASCCJN-SLEUVZQESA-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 | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl (4R)-4-[(2S,3R)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4r-4-2s3r-3-hydroxy-6-methyl-4-oxoheptan-2-ylcyclohexene-1-carboxylate.jpg "2D Structure of methyl (4R)-4-[(2S,3R)-3-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.48% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.06% | 94.45% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.19% | 91.65% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.34% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.79% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.26% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.99% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
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 | 162886536 |
| LOTUS | LTS0081418 |
| wikiData | Q105036291 |