[(4R)-4-(hydroxymethyl)-7-[(1R,6R)-2,2,6-trimethylcyclohexyl]heptyl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
| Internal ID | b186f089-54c8-4ffa-8674-96a5f061045d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(4R)-4-(hydroxymethyl)-7-[(1R,6R)-2,2,6-trimethylcyclohexyl]heptyl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate |
| SMILES (Canonical) | CC1CCCC(C1CCCC(CCCOC(=O)C2=C(C=CCC2(C)C)C)CO)(C)C |
| SMILES (Isomeric) | C[C@@H]1CCCC([C@@H]1CCC[C@H](CCCOC(=O)C2=C(C=CCC2(C)C)C)CO)(C)C |
| InChI | InChI=1S/C27H46O3/c1-20-11-8-16-26(3,4)23(20)15-7-13-22(19-28)14-10-18-30-25(29)24-21(2)12-9-17-27(24,5)6/h9,12,20,22-23,28H,7-8,10-11,13-19H2,1-6H3/t20-,22-,23-/m1/s1 |
| InChI Key | ONSSRTRCPXQQTE-YMPZKCBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46O3 |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of [(4R)-4-(hydroxymethyl)-7-[(1R,6R)-2,2,6-trimethylcyclohexyl]heptyl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/367ea920-85e9-11ee-a258-d7102fd5c0bc.jpg "2D Structure of [(4R)-4-(hydroxymethyl)-7-[(1R,6R)-2,2,6-trimethylcyclohexyl]heptyl] 2,6,6-trimethylcyclohexa-1,3-diene-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 | 97.93% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.78% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.17% | 93.03% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.02% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.84% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.46% | 90.71% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.21% | 89.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.15% | 93.56% |
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.
| Oryza sativa |
| PubChem | 163087348 |
| LOTUS | LTS0264904 |
| wikiData | Q105195095 |