trans-Zeatin riboside diphosphate
| Internal ID | a6976a82-a91e-4a73-86a9-89c69d705e31 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside diphosphates |
| IUPAC Name | [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1 |
| InChI Key | MXFPFNSSZYNJGX-HNNGNKQASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H23N5O11P2 |
| Molecular Weight | 511.32 g/mol |
| Exact Mass | 511.08693056 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| tZRDP |
| 9-ribosyl-trans-zeatin 5'-diphosphate |
| 9-beta-D-ribosyl-trans-zeatin 5'-diphosphate |
| 9-beta-D-ribofuranosyl-trans-zeatin 5'-diphosphate |
| trans-zeatin 9-beta-D-ribofuranoside 5'-diphosphate |
| N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine 5'-(trihydrogen diphosphate) |
| CHEBI:71875 |
| Q27139821 |
| [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7254 | 72.54% |
| Caco-2 | - | 0.8916 | 89.16% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.4313 | 43.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8016 | 80.16% |
| P-glycoprotein inhibitior | - | 0.5614 | 56.14% |
| P-glycoprotein substrate | - | 0.6373 | 63.73% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.9538 | 95.38% |
| CYP2C9 inhibition | - | 0.8522 | 85.22% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | - | 0.7241 | 72.41% |
| CYP2C8 inhibition | - | 0.6273 | 62.73% |
| CYP inhibitory promiscuity | - | 0.9234 | 92.34% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5509 | 55.09% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.7492 | 74.92% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4262 | 42.62% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5486 | 54.86% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4682 | 46.82% |
| Acute Oral Toxicity (c) | III | 0.5516 | 55.16% |
| Estrogen receptor binding | + | 0.7237 | 72.37% |
| Androgen receptor binding | + | 0.7722 | 77.22% |
| Thyroid receptor binding | + | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | - | 0.5417 | 54.17% |
| Aromatase binding | + | 0.7274 | 72.74% |
| PPAR gamma | + | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.6358 | 63.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9155 | 91.55% |
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 |
|---|---|---|---|---|
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 98.51% | 80.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.15% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.50% | 95.93% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.93% | 97.53% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.19% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.33% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.67% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.53% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.40% | 89.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.87% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.79% | 94.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.74% | 97.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.65% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.43% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.63% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24892783 |
| LOTUS | LTS0184529 |
| wikiData | Q27139821 |