[(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol
| Internal ID | f8b0066a-0b9f-4c24-9049-1cad34be549b |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines |
| IUPAC Name | [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyloxolan-3-yl]methanol |
| SMILES (Canonical) | CC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)(CO)CO |
| SMILES (Isomeric) | C[C@H]1C(C[C@H](O1)N2C=NC3=C(N=CN=C32)N)(CO)CO |
| InChI | InChI=1S/C12H17N5O3/c1-7-12(3-18,4-19)2-8(20-7)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18-19H,2-4H2,1H3,(H2,13,14,15)/t7-,8-/m0/s1 |
| InChI Key | DMAFLSPHXHVGDJ-YUMQZZPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17N5O3 |
| Molecular Weight | 279.30 g/mol |
| Exact Mass | 279.13313942 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.31 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol |
![2D Structure of [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/07/2s5s-5-6-aminopurin-9-yl-3-hydroxymethyl-2-methyl-tetrahydrofuran-3-ylmethanol.jpg "2D Structure of [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyl-tetrahydrofuran-3-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9601 | 96.01% |
| Caco-2 | - | 0.8526 | 85.26% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.4465 | 44.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | - | 0.9212 | 92.12% |
| P-glycoprotein substrate | - | 0.6927 | 69.27% |
| CYP3A4 substrate | - | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8593 | 85.93% |
| CYP2C9 inhibition | - | 0.8189 | 81.89% |
| CYP2C19 inhibition | - | 0.8016 | 80.16% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8457 | 84.57% |
| CYP2C8 inhibition | - | 0.9123 | 91.23% |
| CYP inhibitory promiscuity | - | 0.7826 | 78.26% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6557 | 65.57% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5815 | 58.15% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7007 | 70.07% |
| Acute Oral Toxicity (c) | III | 0.5648 | 56.48% |
| Estrogen receptor binding | + | 0.6273 | 62.73% |
| Androgen receptor binding | + | 0.6239 | 62.39% |
| Thyroid receptor binding | + | 0.7196 | 71.96% |
| Glucocorticoid receptor binding | - | 0.5246 | 52.46% |
| Aromatase binding | + | 0.7920 | 79.20% |
| PPAR gamma | + | 0.7204 | 72.04% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8512 | 85.12% |
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 | 98.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.36% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.27% | 95.89% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 87.87% | 95.48% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 86.59% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.11% | 98.46% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.62% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.00% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.96% | 80.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.15% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.86% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.28% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.19% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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