[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] (2E,4E,7Z,9S)-9-[(2E,4E,7Z)-deca-2,4,7-trienoyl]oxydeca-2,4,7-trienoate
| Internal ID | 4e38934a-f468-4c03-8497-f7d1a4a21d30 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | [(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] (2E,4E,7Z,9S)-9-[(2E,4E,7Z)-deca-2,4,7-trienoyl]oxydeca-2,4,7-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H46N4O12/c1-4-5-6-7-8-11-14-17-25(42)48-22(2)16-13-10-9-12-15-18-26(43)51-31-23(3)49-36(30(46)29(31)45)52-32-28(44)24(19-41)50-35(32)40-21-39-27-33(40)37-20-38-34(27)47/h5-6,8-9,11-18,20-24,28-32,35-36,41,44-46H,4,7,10,19H2,1-3H3,(H,37,38,47)/b6-5-,11-8+,12-9+,16-13-,17-14+,18-15+/t22-,23-,24+,28+,29-,30-,31+,32+,35+,36-/m0/s1 |
| InChI Key | ILVRMCNPHIKTMH-XBZWKYHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46N4O12 |
| Molecular Weight | 726.80 g/mol |
| Exact Mass | 726.31122292 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] (2E,4E,7Z,9S)-9-[(2E,4E,7Z)-deca-2,4,7-trienoyl]oxydeca-2,4,7-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/2c9273f0-8552-11ee-ace0-59ea883e71a1.jpg "2D Structure of [(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] (2E,4E,7Z,9S)-9-[(2E,4E,7Z)-deca-2,4,7-trienoyl]oxydeca-2,4,7-trienoate")
| 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 | 96.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.33% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.25% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.00% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.19% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.26% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.87% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.35% | 80.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.34% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 163188240 |
| LOTUS | LTS0122429 |
| wikiData | Q105115498 |