[(2S)-2-hydroxy-3-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
| Internal ID | b30baffa-95ce-4d1b-830f-761dd33d4de1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [(2S)-2-hydroxy-3-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C/CCCCC)O |
| InChI | InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11+,19-17-,20-18-/t37-/m1/s1 |
| InChI Key | GREDRAMJRDQWEJ-WFZHAAGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H70O5 |
| Molecular Weight | 619.00 g/mol |
| Exact Mass | 618.52232533 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 13.70 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-hydroxy-3-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-hydroxy-3-9z12e-octadeca-912-dienoyloxypropyl-z-octadec-9-enoate.jpg "2D Structure of [(2S)-2-hydroxy-3-[(9Z,12E)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.59% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.80% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.72% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.01% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.66% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.71% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.64% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.63% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.28% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.58% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.05% | 97.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.55% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.37% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
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 |
| PubChem | 162948419 |
| LOTUS | LTS0134879 |
| wikiData | Q105015817 |