[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate
| Internal ID | 460bd37c-9787-4c4a-9150-61c34863d793 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCC=CCC(=O)OC1CC(C(C(=C1)CO)OC)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCC/C=C/CC(=O)O[C@H]1C[C@H]([C@@H](C(=C1)CO)OC)OC |
| InChI | InChI=1S/C27H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-24-20-23(22-28)27(31-3)25(21-24)30-2/h17-18,20,24-25,27-28H,4-16,19,21-22H2,1-3H3/b18-17+/t24-,25-,27-/m1/s1 |
| InChI Key | DGILNSNPSRIPRX-RJCQQDPFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O5 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s4r5r-3-hydroxymethyl-45-dimethoxycyclohex-2-en-1-yl-e-octadec-3-enoate.jpg "2D Structure of [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.97% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.06% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.49% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.29% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.67% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.17% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.42% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.78% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.77% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.79% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.79% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.01% | 96.00% |
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.
| Senecio burtonii |
| PubChem | 102180046 |
| LOTUS | LTS0081650 |
| wikiData | Q104978730 |