N2-(1-Methoxycarbonylethyl)guanosine
| Internal ID | f40fef5a-d6fc-4652-8b25-055028b2b2b3 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | methyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19N5O7/c1-5(13(24)25-2)16-14-17-10-7(11(23)18-14)15-4-19(10)12-9(22)8(21)6(3-20)26-12/h4-6,8-9,12,20-22H,3H2,1-2H3,(H2,16,17,18,23)/t5?,6-,8-,9-,12-/m1/s1 |
| InChI Key | IKJZRVRCIZIGKI-NRJACJQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19N5O7 |
| Molecular Weight | 369.33 g/mol |
| Exact Mass | 369.12844796 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -2.30 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| methyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]propanoate |
| methyl 2-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6-oxo-1H-purin-2-yl)amino)propanoate |
| RefChem:164328 |
| CHEBI:210394 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5803 | 58.03% |
| Caco-2 | - | 0.9250 | 92.50% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.3218 | 32.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9390 | 93.90% |
| P-glycoprotein inhibitior | - | 0.8142 | 81.42% |
| P-glycoprotein substrate | - | 0.6673 | 66.73% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9662 | 96.62% |
| CYP2C9 inhibition | - | 0.8886 | 88.86% |
| CYP2C19 inhibition | - | 0.9319 | 93.19% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.7494 | 74.94% |
| CYP2C8 inhibition | - | 0.8903 | 89.03% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5459 | 54.59% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5942 | 59.42% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5361 | 53.61% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7474 | 74.74% |
| Acute Oral Toxicity (c) | III | 0.6664 | 66.64% |
| Estrogen receptor binding | + | 0.5731 | 57.31% |
| Androgen receptor binding | + | 0.6016 | 60.16% |
| Thyroid receptor binding | + | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | - | 0.5704 | 57.04% |
| Aromatase binding | + | 0.6709 | 67.09% |
| PPAR gamma | - | 0.6508 | 65.08% |
| Honey bee toxicity | - | 0.9052 | 90.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5942 | 59.42% |
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 | 99.00% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.35% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.76% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.31% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.43% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.93% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.81% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.22% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.33% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.31% | 89.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.28% | 86.92% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.70% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.30% | 93.03% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.53% | 93.24% |
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 | 139585803 |
| LOTUS | LTS0174873 |
| wikiData | Q77492103 |