2'-Deoxyribosylzeatin
| Internal ID | e70b959b-62cd-4494-a35a-5d7ebd9b7f6e |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 2-deoxyribonucleosides |
| IUPAC Name | (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-3-ol |
| SMILES (Canonical) | CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3CC(C(O3)CO)O)CO |
| SMILES (Isomeric) | C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O)/CO |
| InChI | InChI=1S/C15H21N5O4/c1-9(5-21)2-3-16-14-13-15(18-7-17-14)20(8-19-13)12-4-10(23)11(6-22)24-12/h2,7-8,10-12,21-23H,3-6H2,1H3,(H,16,17,18)/b9-2+/t10-,11+,12+/m0/s1 |
| InChI Key | UQHKFADEQIVWID-PQOKPLHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21N5O4 |
| Molecular Weight | 335.36 g/mol |
| Exact Mass | 335.15935417 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:211891 |
| Adenosine, 2'-deoxy-N-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]- |
| (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-3-ol |
| 124325-91-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.8309 | 83.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.3394 | 33.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein substrate | - | 0.7371 | 73.71% |
| CYP3A4 substrate | + | 0.5564 | 55.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.9762 | 97.62% |
| CYP2C9 inhibition | - | 0.8650 | 86.50% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8898 | 88.98% |
| CYP2C8 inhibition | - | 0.7502 | 75.02% |
| CYP inhibitory promiscuity | - | 0.8929 | 89.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5450 | 54.50% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4623 | 46.23% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6352 | 63.52% |
| skin sensitisation | - | 0.8654 | 86.54% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5326 | 53.26% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.7118 | 71.18% |
| Glucocorticoid receptor binding | + | 0.5799 | 57.99% |
| Aromatase binding | + | 0.7918 | 79.18% |
| PPAR gamma | + | 0.7026 | 70.26% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7984 | 79.84% |
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 | 97.44% | 96.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.68% | 91.38% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 92.31% | 80.33% |
| CHEMBL3589 | P55263 | Adenosine kinase | 92.07% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.73% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.94% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.94% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.16% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.41% | 96.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.28% | 98.46% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.34% | 95.93% |
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 | 14409591 |
| LOTUS | LTS0033644 |
| wikiData | Q105277252 |