puromycin A
| Internal ID | 6d66963f-cb09-46d1-a35f-0f20bd817ee1 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides |
| IUPAC Name | (Z)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27N7O6/c1-28(2)19-17-20(25-9-24-19)29(10-26-17)22-18(32)16(15(8-30)35-22)27-21(33)12(23)6-11-4-5-14(34-3)13(31)7-11/h4-7,9-10,15-16,18,22,30-32H,8,23H2,1-3H3,(H,27,33)/b12-6-/t15-,16-,18-,22-/m1/s1 |
| InChI Key | UKSNPQPAROIFBP-NDHCZCPUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H27N7O6 |
| Molecular Weight | 485.50 g/mol |
| Exact Mass | 485.20228161 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8428 | 84.28% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3516 | 35.16% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6602 | 66.02% |
| P-glycoprotein inhibitior | - | 0.6922 | 69.22% |
| P-glycoprotein substrate | + | 0.7396 | 73.96% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8351 | 83.51% |
| CYP3A4 inhibition | - | 0.7301 | 73.01% |
| CYP2C9 inhibition | - | 0.8553 | 85.53% |
| CYP2C19 inhibition | - | 0.8757 | 87.57% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.7103 | 71.03% |
| CYP2C8 inhibition | + | 0.6505 | 65.05% |
| CYP inhibitory promiscuity | - | 0.8074 | 80.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7042 | 70.42% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7180 | 71.80% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8487 | 84.87% |
| Acute Oral Toxicity (c) | III | 0.6906 | 69.06% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.5871 | 58.71% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | + | 0.5908 | 59.08% |
| PPAR gamma | + | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.8164 | 81.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4107 | 41.07% |
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 | 99.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.13% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.21% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.45% | 89.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.92% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.20% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.72% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.97% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.08% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.95% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.71% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.44% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.01% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.00% | 94.33% |
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 | 90658294 |
| LOTUS | LTS0008216 |
| wikiData | Q105274865 |