N(6)-(dimethylallyl)adenosine 5'-triphosphate
| Internal ID | 27d535a5-af9c-48bd-960f-bf47116d7457 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside triphosphates |
| IUPAC Name | [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 |
| InChI Key | OPLVZTYVQUWKHB-SDBHATRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24N5O13P3 |
| Molecular Weight | 575.30 g/mol |
| Exact Mass | 575.05834683 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| Isopentenyladenosine-5'-triphosphate |
| N(6)-(dimethylallyl)adenosine 5'-triphosphate |
| N(6)-isopentenyladenosine 5'-triphosphate |
| isopentenyladenosine riboside-5'-triphosphate |
| N(6)-(Delta(2)-isopentenyl)adenosine 5'-triphosphate |
| N-(3-methylbut-2-en-1-yl)adenosine 5'-(tetrahydrogen triphosphate) |
| CHEBI:71679 |
| N6-(Dimethylallyl)adenosine 5'-triphosphate |
| Q27139803 |
| [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6661 | 66.61% |
| Caco-2 | - | 0.8777 | 87.77% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3560 | 35.60% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5051 | 50.51% |
| P-glycoprotein inhibitior | + | 0.5964 | 59.64% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.9332 | 93.32% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.7723 | 77.23% |
| CYP1A2 inhibition | - | 0.6881 | 68.81% |
| CYP2C8 inhibition | - | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | - | 0.9095 | 90.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4347 | 43.47% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5538 | 55.38% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5383 | 53.83% |
| Acute Oral Toxicity (c) | III | 0.5480 | 54.80% |
| Estrogen receptor binding | + | 0.7294 | 72.94% |
| Androgen receptor binding | + | 0.8314 | 83.14% |
| Thyroid receptor binding | + | 0.6219 | 62.19% |
| Glucocorticoid receptor binding | + | 0.5544 | 55.44% |
| Aromatase binding | + | 0.6861 | 68.61% |
| PPAR gamma | + | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.6190 | 61.90% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8325 | 83.25% |
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 | 98.38% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.77% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.83% | 95.93% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.72% | 97.53% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.23% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.78% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.78% | 99.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.29% | 91.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.45% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.42% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.91% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.88% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.67% | 94.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.97% | 97.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 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.
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| There are no matching plants. |
| PubChem | 23724748 |
| LOTUS | LTS0236692 |
| wikiData | Q27139803 |