(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methyl-4-sulfanyloxolan-3-ol
| Internal ID | 3a466c27-8183-4f40-b0d4-28aee468ddab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methyl-4-sulfanyloxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15N5O3S/c1-11(8(20)7(18)5(2-17)19-11)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-18,20H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 |
| InChI Key | QEAXNCGKRMPLRW-IOSLPCCCSA-N |
| Popularity | 436 references in papers |
| Molecular Formula | C11H15N5O3S |
| Molecular Weight | 297.34 g/mol |
| Exact Mass | 297.08956053 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4754 | 47.54% |
| Caco-2 | - | 0.8544 | 85.44% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3749 | 37.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9163 | 91.63% |
| P-glycoprotein inhibitior | - | 0.9206 | 92.06% |
| P-glycoprotein substrate | - | 0.7475 | 74.75% |
| CYP3A4 substrate | + | 0.5100 | 51.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.9236 | 92.36% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.9155 | 91.55% |
| CYP2C8 inhibition | - | 0.6808 | 68.08% |
| CYP inhibitory promiscuity | - | 0.8280 | 82.80% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4270 | 42.70% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.7659 | 76.59% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7267 | 72.67% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5309 | 53.09% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7318 | 73.18% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | - | 0.4742 | 47.42% |
| Androgen receptor binding | + | 0.7073 | 70.73% |
| Thyroid receptor binding | + | 0.6894 | 68.94% |
| Glucocorticoid receptor binding | + | 0.6489 | 64.89% |
| Aromatase binding | + | 0.7054 | 70.54% |
| PPAR gamma | + | 0.5259 | 52.59% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7449 | 74.49% |
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 | 98.80% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.40% | 94.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 92.00% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 91.37% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.22% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.17% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.13% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.62% | 97.53% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.55% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.77% | 85.14% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.21% | 95.48% |
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 | 87072955 |
| LOTUS | LTS0179693 |
| wikiData | Q105219094 |