7-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid
| Internal ID | bded2861-b359-452c-9a3c-5cd67e3ca16d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs > 2,3,4-saturated fatty acyl CoAs |
| IUPAC Name | 7-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45) |
| InChI Key | LYCRXMTYUZDUGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46N7O19P3S |
| Molecular Weight | 909.70 g/mol |
| Exact Mass | 909.17820443 g/mol |
| Topological Polar Surface Area (TPSA) | 426.00 Ų |
| XlogP | -5.00 |
| There are no found synonyms. |
![2D Structure of 7-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ac221990-882d-11ee-9086-d3b94ea91bcd.jpg "2D Structure of 7-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.20% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.41% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.29% | 89.34% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.91% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.77% | 94.73% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.12% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.95% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.87% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.65% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.89% | 92.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.88% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.66% | 93.10% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.07% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.80% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.00% | 98.33% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.90% | 98.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.42% | 92.50% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.33% | 94.01% |
| CHEMBL5028 | O14672 | ADAM10 | 80.43% | 97.50% |
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 | 163 |
| LOTUS | LTS0055047 |
| wikiData | Q105159227 |