[(2R)-2,3-dihydroxypropyl] (E,8R,11S,12S)-8,11,12-trihydroxyoctadec-9-enoate
| Internal ID | 9ec35af3-9d79-4def-bbf4-1405ea9c40ba |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | [(2R)-2,3-dihydroxypropyl] (E,8R,11S,12S)-8,11,12-trihydroxyoctadec-9-enoate |
| SMILES (Canonical) | CCCCCCC(C(C=CC(CCCCCCC(=O)OCC(CO)O)O)O)O |
| SMILES (Isomeric) | CCCCCC[C@@H]([C@H](/C=C/[C@@H](CCCCCCC(=O)OC[C@@H](CO)O)O)O)O |
| InChI | InChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3/b14-13+/t17-,18-,19+,20+/m1/s1 |
| InChI Key | CCCZMBNHXALALI-SZSCFMBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H40O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(2R)-2,3-dihydroxypropyl] (E,8R,11S,12S)-8,11,12-trihydroxyoctadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-23-dihydroxypropyl-e8r11s12s-81112-trihydroxyoctadec-9-enoate.jpg "2D Structure of [(2R)-2,3-dihydroxypropyl] (E,8R,11S,12S)-8,11,12-trihydroxyoctadec-9-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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.29% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.08% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.87% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.42% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.58% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.54% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.82% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.85% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.84% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.70% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.16% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.29% | 96.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.51% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.53% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.46% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.44% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.33% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.94% | 82.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.26% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
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.
| Allium fistulosum |
| PubChem | 162860635 |
| LOTUS | LTS0143594 |
| wikiData | Q104953132 |