2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate
| Internal ID | caf9fe72-d471-485a-b230-785fdbb2a431 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine deoxyribonucleotides > Pyrimidine deoxyribonucleoside triphosphates > Pyrimidine 2-deoxyribonucleoside triphosphates |
| IUPAC Name | [[(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 |
| InChI Key | DLHNIFPAUZVLLA-XLPZGREQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H18N3O14P3 |
| Molecular Weight | 497.18 g/mol |
| Exact Mass | 497.00016325 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -5.80 |
| Atomic LogP (AlogP) | -1.69 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| 2'-deoxy-5-hydroxymethyl-CTP |
| 2'-deoxy-5-hydroxymethylcytidine 5'-triphosphate |
| 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(tetrahydrogen triphosphate) |
| CHEBI:836 |
| SCHEMBL336251 |
| [[(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| 5-hydroxymethyl-2'-deoxycytidine-5'-triphosphate |
| Q27105367 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8355 | 83.55% |
| Caco-2 | - | 0.8661 | 86.61% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4807 | 48.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7594 | 75.94% |
| P-glycoprotein inhibitior | - | 0.5834 | 58.34% |
| P-glycoprotein substrate | - | 0.7626 | 76.26% |
| CYP3A4 substrate | + | 0.5938 | 59.38% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.8296 | 82.96% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.8541 | 85.41% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8863 | 88.63% |
| CYP2C8 inhibition | - | 0.7773 | 77.73% |
| CYP inhibitory promiscuity | - | 0.9439 | 94.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4943 | 49.43% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5384 | 53.84% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6012 | 60.12% |
| Acute Oral Toxicity (c) | III | 0.5378 | 53.78% |
| Estrogen receptor binding | + | 0.7473 | 74.73% |
| Androgen receptor binding | + | 0.7905 | 79.05% |
| Thyroid receptor binding | + | 0.6511 | 65.11% |
| Glucocorticoid receptor binding | + | 0.5527 | 55.27% |
| Aromatase binding | + | 0.7929 | 79.29% |
| PPAR gamma | + | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.7355 | 73.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5674 | 56.74% |
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 | 98.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.74% | 97.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.95% | 80.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.66% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.63% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.97% | 80.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.86% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.52% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.33% | 95.56% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.81% | 94.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.67% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.90% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.56% | 93.04% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.38% | 96.12% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.36% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.56% | 93.04% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 80.23% | 97.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 443052 |
| LOTUS | LTS0030524 |
| wikiData | Q27105367 |