(3-Hydroxy-2-octadeca-9,12-dienoyloxypropyl) octadeca-9,12-dienoate
| Internal ID | 93ab8f2c-ebd4-4cef-a105-7911b18e9f5c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (3-hydroxy-2-octadeca-9,12-dienoyloxypropyl) octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC |
| InChI | InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3 |
| InChI Key | MQGBAQLIFKSMEM-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C39H68O5 |
| Molecular Weight | 617.00 g/mol |
| Exact Mass | 616.50667527 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 13.00 |
| (3-hydroxy-2-octadeca-9,12-dienoyloxypropyl) octadeca-9,12-dienoate |
| AKOS030242168 |
| PD078849 |
| FT-0667221 |
| [3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.84% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.60% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.04% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.99% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.28% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.11% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.08% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.85% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.31% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.05% | 98.03% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.58% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.30% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.95% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.14% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.71% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.28% | 100.00% |
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.
| Hyoscyamus niger |
| Sciadopitys verticillata |
| PubChem | 102819 |
| LOTUS | LTS0083028 |
| wikiData | Q105169988 |