9-[5-(3-methylbut-3-enoxymethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
| Internal ID | 2a7fa664-ed35-47e6-b8b9-9858163e1dd9 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | 9-[5-(3-methylbut-3-enoxymethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine |
| SMILES (Canonical) | CC(=C)CCOCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| SMILES (Isomeric) | CC(=C)CCOCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| InChI | InChI=1S/C24H45N5O4Si3/c1-17(2)12-13-30-14-18-20(32-35(6,7)8)21(33-36(9,10)11)24(31-18)29-16-27-19-22(28-34(3,4)5)25-15-26-23(19)29/h15-16,18,20-21,24H,1,12-14H2,2-11H3,(H,25,26,28) |
| InChI Key | AOXPNTGIUBBQAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H45N5O4Si3 |
| Molecular Weight | 551.90 g/mol |
| Exact Mass | 551.27793454 g/mol |
| Topological Polar Surface Area (TPSA) | 92.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 9-[5-(3-methylbut-3-enoxymethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/15d221e0-85d4-11ee-a7ef-f31335f6a2ec.jpg "2D Structure of 9-[5-(3-methylbut-3-enoxymethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8678 | 86.78% |
| Caco-2 | - | 0.7364 | 73.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.3479 | 34.79% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5514 | 55.14% |
| P-glycoprotein inhibitior | + | 0.6546 | 65.46% |
| P-glycoprotein substrate | - | 0.5872 | 58.72% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | - | 0.7345 | 73.45% |
| CYP2C9 inhibition | - | 0.7299 | 72.99% |
| CYP2C19 inhibition | - | 0.6689 | 66.89% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.6720 | 67.20% |
| CYP2C8 inhibition | - | 0.5611 | 56.11% |
| CYP inhibitory promiscuity | - | 0.7969 | 79.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7596 | 75.96% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4112 | 41.12% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5100 | 51.00% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8714 | 87.14% |
| Acute Oral Toxicity (c) | III | 0.6109 | 61.09% |
| Estrogen receptor binding | + | 0.6151 | 61.51% |
| Androgen receptor binding | - | 0.4931 | 49.31% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.6067 | 60.67% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7859 | 78.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | + | 0.9285 | 92.85% |
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 | 98.08% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.76% | 80.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.89% | 91.49% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.58% | 97.53% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.14% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.07% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.90% | 94.45% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 81.82% | 93.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.16% | 82.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.16% | 90.00% |
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 | 163026167 |
| LOTUS | LTS0243474 |
| wikiData | Q104916036 |