d-Cytidintriphosphat
| Internal ID | 532e4a47-951f-4461-b247-402d038c6cfe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates |
| IUPAC Name | [[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| SMILES (Canonical) | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| SMILES (Isomeric) | C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m1/s1 |
| InChI Key | PCDQPRRSZKQHHS-GVYWOMJSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H16N3O14P3 |
| Molecular Weight | 483.16 g/mol |
| Exact Mass | 482.98451319 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -2.21 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8206 | 82.06% |
| Caco-2 | - | 0.8733 | 87.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5122 | 51.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9422 | 94.22% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7891 | 78.91% |
| P-glycoprotein inhibitior | - | 0.6607 | 66.07% |
| P-glycoprotein substrate | - | 0.8945 | 89.45% |
| CYP3A4 substrate | + | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.9438 | 94.38% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.9167 | 91.67% |
| CYP2C8 inhibition | - | 0.8644 | 86.44% |
| CYP inhibitory promiscuity | - | 0.9740 | 97.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5218 | 52.18% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4061 | 40.61% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6165 | 61.65% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | III | 0.6410 | 64.10% |
| Estrogen receptor binding | + | 0.7592 | 75.92% |
| Androgen receptor binding | + | 0.9034 | 90.34% |
| Thyroid receptor binding | + | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | - | 0.5656 | 56.56% |
| Aromatase binding | + | 0.7474 | 74.74% |
| PPAR gamma | + | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.7647 | 76.47% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6150 | 61.50% |
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 | 97.06% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.99% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 95.18% | 80.33% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 90.58% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.25% | 94.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.19% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.61% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.08% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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