rGuo.P-P-P-P-P
| Internal ID | 8c747a4a-e1ef-456a-8274-6a2ae9a9fc10 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13N5O5.H7O16P5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)/t3-,5-,6-,9-;/m1./s1 |
| InChI Key | DBEXSRNSAQCIFR-GWTDSMLYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H20N5O21P5 |
| Molecular Weight | 701.16 g/mol |
| Exact Mass | 700.93388765 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.15 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5552 | 55.52% |
| Caco-2 | - | 0.9234 | 92.34% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.3610 | 36.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9054 | 90.54% |
| P-glycoprotein inhibitior | - | 0.6000 | 60.00% |
| P-glycoprotein substrate | - | 0.7414 | 74.14% |
| CYP3A4 substrate | + | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.9533 | 95.33% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.9278 | 92.78% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | - | 0.8505 | 85.05% |
| CYP inhibitory promiscuity | - | 0.9838 | 98.38% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5057 | 50.57% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.7153 | 71.53% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6759 | 67.59% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5851 | 58.51% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6020 | 60.20% |
| Acute Oral Toxicity (c) | III | 0.6006 | 60.06% |
| Estrogen receptor binding | + | 0.6370 | 63.70% |
| Androgen receptor binding | + | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.5724 | 57.24% |
| Glucocorticoid receptor binding | - | 0.5303 | 53.03% |
| Aromatase binding | + | 0.8200 | 82.00% |
| PPAR gamma | + | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5828 | 58.28% |
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 | 97.73% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 94.51% | 80.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.41% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.74% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.21% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.71% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.13% | 86.92% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 85.09% | 95.48% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.53% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.82% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
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 | 163190418 |
| LOTUS | LTS0052543 |
| wikiData | Q105103577 |