[(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(2R,3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid
| Internal ID | 3f6679f5-f02b-4da6-8169-88c4800dbc0f |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives |
| IUPAC Name | [(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(2R,3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid |
| SMILES (Canonical) | CC(C)C(C(C(=O)NP(=O)(O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)NP(=O)(O)OC4C(C(C(O4)C(CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NP(=O)(O)O[C@H]4[C@@H]([C@@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)O |
| InChI | InChI=1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)/t9-,10-,11+,13+,14-,15-,16+,17-,21+,22-/m0/s1 |
| InChI Key | FIMRCGIHIAIVOL-LQIBLKNOSA-N |
| Popularity | 31 references in papers |
| Molecular Formula | C22H36N6O16P2 |
| Molecular Weight | 702.50 g/mol |
| Exact Mass | 702.16630308 g/mol |
| Topological Polar Surface Area (TPSA) | 338.00 Ų |
| XlogP | -5.00 |
| Agrocin |
| RefChem:915288 |
| ((2S,3R,4S,5S)-5-((1R)-1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl)oxy-N-(9-((2R,3S,5S)-5-(((((2S,3R)-2,3-dihydroxy-4-methylpentanoyl)amino)-hydroxyphosphoryl)oxymethyl)-3-hydroxyoxolan-2-yl)purin-6-yl)phosphonamidic acid |
| CHEBI:82809 |
![2D Structure of [(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(2R,3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/54c40150-853a-11ee-a787-bff872709b54.jpg "2D Structure of [(2S,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[(2R,3S,5S)-5-[[[[(2S,3R)-2,3-dihydroxy-4-methylpentanoyl]amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic 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 | 99.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.53% | 85.14% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.34% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.24% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.12% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.05% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.59% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.36% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.63% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.57% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.24% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.54% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.21% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.17% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.89% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.43% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.32% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.31% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.82% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.17% | 89.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.83% | 89.34% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.95% | 99.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.91% | 95.83% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.65% | 97.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.91% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.79% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
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.
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| There are no matching plants. |
| PubChem | 139589143 |
| LOTUS | LTS0127029 |
| wikiData | Q104995782 |