[3-[3-(dimethylamino)-4-[ethyl(hydroxy)amino]-4-oxobutoxy]-2-hexadecanoyloxypropyl] (9E,12E)-octadeca-9,12-dienoate
| Internal ID | 8db273c1-feb6-42b6-9dbb-f475ffe6edee |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [3-[3-(dimethylamino)-4-[ethyl(hydroxy)amino]-4-oxobutoxy]-2-hexadecanoyloxypropyl] (9E,12E)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)N(CC)O)N(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)N(CC)O)N(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC |
| InChI | InChI=1S/C45H84N2O7/c1-6-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-43(48)53-40-41(39-52-38-37-42(46(4)5)45(50)47(51)8-3)54-44(49)36-34-32-30-28-26-23-20-18-16-14-12-10-7-2/h15,17,21-22,41-42,51H,6-14,16,18-20,23-40H2,1-5H3/b17-15+,22-21+ |
| InChI Key | UAJNLGQNWWLNNT-DGSHHMFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H84N2O7 |
| Molecular Weight | 765.20 g/mol |
| Exact Mass | 764.62785302 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 13.90 |
| There are no found synonyms. |
![2D Structure of [3-[3-(dimethylamino)-4-[ethyl(hydroxy)amino]-4-oxobutoxy]-2-hexadecanoyloxypropyl] (9E,12E)-octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/aa5a0ba0-8603-11ee-b90f-07ec6307c626.jpg "2D Structure of [3-[3-(dimethylamino)-4-[ethyl(hydroxy)amino]-4-oxobutoxy]-2-hexadecanoyloxypropyl] (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 | 99.18% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.62% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.69% | 97.29% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 89.74% | 90.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.42% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.25% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.45% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.82% | 89.34% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.37% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.53% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.00% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.77% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.80% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.73% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.92% | 91.81% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.85% | 93.04% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.56% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.87% | 87.45% |
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.
| There are no matching plants. |
| PubChem | 102246732 |
| LOTUS | LTS0220158 |
| wikiData | Q104667103 |