Xanthosine 5'-(trihydrogen diphosphate)
| Internal ID | 3b245d97-cd2e-4c68-96ea-11b939fe7eda |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside diphosphates |
| IUPAC Name | [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 |
| InChI Key | YMOPVQQBWLGDOD-UUOKFMHZSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C10H14N4O12P2 |
| Molecular Weight | 444.19 g/mol |
| Exact Mass | 444.00834589 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -5.10 |
| Atomic LogP (AlogP) | -2.74 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| xanthosine 5'-(trihydrogen diphosphate) |
| XDP |
| xanthosine 5'-diphosphate |
| [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
| CzC |
| Xanthosine 5'-pyrophosphate |
| SCHEMBL10454900 |
| CHEBI:10048 |
| [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate |
| C01337 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6480 | 64.80% |
| Caco-2 | - | 0.9199 | 91.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4559 | 45.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | - | 0.6461 | 64.61% |
| P-glycoprotein substrate | - | 0.8257 | 82.57% |
| CYP3A4 substrate | + | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.9573 | 95.73% |
| CYP2C9 inhibition | - | 0.9385 | 93.85% |
| CYP2C19 inhibition | - | 0.9246 | 92.46% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.8481 | 84.81% |
| CYP2C8 inhibition | - | 0.7979 | 79.79% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5857 | 58.57% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5154 | 51.54% |
| skin sensitisation | - | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | III | 0.7116 | 71.16% |
| Estrogen receptor binding | + | 0.7181 | 71.81% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | - | 0.4731 | 47.31% |
| Aromatase binding | + | 0.7956 | 79.56% |
| PPAR gamma | + | 0.6269 | 62.69% |
| Honey bee toxicity | - | 0.7236 | 72.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4568 | 45.68% |
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 | 97.45% | 80.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.30% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.58% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.75% | 99.23% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 88.52% | 97.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.34% | 95.93% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 86.50% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.33% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.05% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 439486 |
| LOTUS | LTS0264416 |
| wikiData | Q76100142 |