2,3-bis[[(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy]propyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
| Internal ID | 5dc13db0-1821-4849-b08a-c1aa4bcfb01b |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols |
| IUPAC Name | 2,3-bis[[(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy]propyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate |
| SMILES (Canonical) | CCCCCC1C(O1)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC2C(O2)CCCCC)OC(=O)CCCCCCCC=CCC3C(O3)CCCCC |
| SMILES (Isomeric) | CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@@H]2O[C@@H]2CCCCC)COC(=O)CCCCCCC/C=C\C[C@@H]3O[C@@H]3CCCCC |
| InChI | InChI=1S/C57H98O9/c1-4-7-28-37-49-52(64-49)40-31-22-16-10-13-19-25-34-43-55(58)61-46-48(63-57(60)45-36-27-21-15-12-18-24-33-42-54-51(66-54)39-30-9-6-3)47-62-56(59)44-35-26-20-14-11-17-23-32-41-53-50(65-53)38-29-8-5-2/h22-24,31-33,48-54H,4-21,25-30,34-47H2,1-3H3/b31-22-,32-23-,33-24-/t49-,50-,51-,52+,53+,54+/m1/s1 |
| InChI Key | VUVSVEQLMRNDMO-GNXDZCFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H98O9 |
| Molecular Weight | 927.40 g/mol |
| Exact Mass | 926.72108470 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 17.30 |
| 20449-88-1 |
| 9-Undecenoic acid, 11-[(2S,3R)-3-pentyl-2-oxiranyl]-, 1,1',1''-(1,2,3-propanetriyl) ester, (9Z,9'Z,9''Z)- |
![2D Structure of 2,3-bis[[(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy]propyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/22055020-8529-11ee-9cfd-f32b88bd3dd9.jpg "2D Structure of 2,3-bis[[(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoyl]oxy]propyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-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 | 98.76% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.67% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.31% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.76% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.36% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.07% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.84% | 83.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.82% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.79% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.44% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.17% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.91% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.45% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.90% | 97.79% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.87% | 97.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.24% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.37% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.16% | 92.86% |
| PubChem | 101623850 |
| LOTUS | LTS0096216 |
| wikiData | Q104251836 |