[2-(6-Aminopurin-9-yl)-4-[3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
| Internal ID | ee0abcdf-806a-435f-aaff-e16e49971282 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Hexose phosphates |
| IUPAC Name | [2-(6-aminopurin-9-yl)-4-[3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33) |
| InChI Key | RENVITLQVBEFDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26N5O18P3 |
| Molecular Weight | 669.30 g/mol |
| Exact Mass | 669.04856999 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | -7.00 |
| Atomic LogP (AlogP) | -3.80 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [2-(6-Aminopurin-9-yl)-4-[3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/9e24f2a0-81c5-11ee-a296-336062fb40d7.jpg "2D Structure of [2-(6-Aminopurin-9-yl)-4-[3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6157 | 61.57% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Plasma membrane | 0.3255 | 32.55% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | + | 0.6005 | 60.05% |
| P-glycoprotein substrate | - | 0.6777 | 67.77% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.6875 | 68.75% |
| CYP2C9 inhibition | - | 0.8557 | 85.57% |
| CYP2C19 inhibition | - | 0.8576 | 85.76% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.8708 | 87.08% |
| CYP2C8 inhibition | - | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.8435 | 84.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5265 | 52.65% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4660 | 46.60% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5266 | 52.66% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6414 | 64.14% |
| Acute Oral Toxicity (c) | III | 0.4393 | 43.93% |
| Estrogen receptor binding | + | 0.7211 | 72.11% |
| Androgen receptor binding | + | 0.5313 | 53.13% |
| Thyroid receptor binding | + | 0.5829 | 58.29% |
| Glucocorticoid receptor binding | - | 0.4649 | 46.49% |
| Aromatase binding | + | 0.7045 | 70.45% |
| PPAR gamma | + | 0.6886 | 68.86% |
| Honey bee toxicity | - | 0.7153 | 71.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 97.96% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.56% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 90.35% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.97% | 98.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.53% | 91.11% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.83% | 94.01% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.38% | 86.92% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.25% | 95.48% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.56% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.42% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 2023 |
| LOTUS | LTS0102854 |
| wikiData | Q104196524 |