trans-Zeatin riboside monophosphate
| Internal ID | d782493b-4add-475b-8277-6f2d39243ef6 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates |
| 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 dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1 |
| InChI Key | IRILMCCKFANGJQ-HNNGNKQASA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C15H22N5O8P |
| Molecular Weight | 431.34 g/mol |
| Exact Mass | 431.12059967 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -1.09 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| trans-zeatin riboside monophosphate |
| RefChem:1100289 |
| 25615-16-1 |
| 9-ribosyl-trans-zeatin 5'-monophosphate |
| 9-beta-D-ribosyl-trans-zeatin 5'-monophosphate |
| ((2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-(((E)-4-hydroxy-3-methylbut-2-en-1-yl)amino)-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl dihydrogen phosphate |
| 15075-52-2 |
| 9-beta-D-ribofuranosyl-trans-zeatin 5'-monophosphate |
| trans-zeatin 9-beta-D-ribofuranoside 5'-monophosphate |
| N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine 5'-(dihydrogen phosphate) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8366 | 83.66% |
| Caco-2 | - | 0.8797 | 87.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.4429 | 44.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein inhibitior | - | 0.7505 | 75.05% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.9516 | 95.16% |
| CYP2C9 inhibition | - | 0.8431 | 84.31% |
| CYP2C19 inhibition | - | 0.8271 | 82.71% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | - | 0.7504 | 75.04% |
| CYP2C8 inhibition | - | 0.7206 | 72.06% |
| CYP inhibitory promiscuity | - | 0.8947 | 89.47% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9644 | 96.44% |
| Skin irritation | - | 0.7504 | 75.04% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5446 | 54.46% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5111 | 51.11% |
| skin sensitisation | - | 0.8304 | 83.04% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.5190 | 51.90% |
| Estrogen receptor binding | + | 0.6757 | 67.57% |
| Androgen receptor binding | + | 0.6230 | 62.30% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | - | 0.5155 | 51.55% |
| Aromatase binding | + | 0.7617 | 76.17% |
| PPAR gamma | - | 0.5266 | 52.66% |
| Honey bee toxicity | - | 0.6717 | 67.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9068 | 90.68% |
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 | 97.67% | 80.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.02% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.82% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.81% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.84% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.71% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.37% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.36% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.45% | 94.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.88% | 97.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.67% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.19% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.64% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.47% | 97.29% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.28% | 95.83% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.20% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.64% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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