m-Topolin-9-glucoside
| Internal ID | d6e93dab-a983-43e8-91a3-6a36c5b52252 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21N5O6/c24-6-11-13(26)14(27)15(28)18(29-11)23-8-22-12-16(20-7-21-17(12)23)19-5-9-2-1-3-10(25)4-9/h1-4,7-8,11,13-15,18,24-28H,5-6H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1 |
| InChI Key | YNXKWFPNXBSGHP-BWOYXGKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21N5O6 |
| Molecular Weight | 403.40 g/mol |
| Exact Mass | 403.14918341 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.88 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| m-Topolin-9-glucoside |
| 6-(3-hydroxybenzylamino)-9-b-D-glucopyranosyl purine |
| SCHEMBL25170527 |
| MT30284 |
| (2R,3R,4S,5S,6R)-2-(6-((3-hydroxybenzyl)amino)-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7608 | 76.08% |
| Caco-2 | - | 0.9183 | 91.83% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Nucleus | 0.4452 | 44.52% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7819 | 78.19% |
| P-glycoprotein inhibitior | - | 0.6632 | 66.32% |
| P-glycoprotein substrate | - | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.5484 | 54.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.9075 | 90.75% |
| CYP2C9 inhibition | - | 0.9187 | 91.87% |
| CYP2C19 inhibition | - | 0.9249 | 92.49% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8709 | 87.09% |
| CYP2C8 inhibition | + | 0.5318 | 53.18% |
| CYP inhibitory promiscuity | - | 0.7585 | 75.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9833 | 98.33% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4448 | 44.48% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7072 | 70.72% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9020 | 90.20% |
| Acute Oral Toxicity (c) | II | 0.4939 | 49.39% |
| Estrogen receptor binding | + | 0.6975 | 69.75% |
| Androgen receptor binding | + | 0.6834 | 68.34% |
| Thyroid receptor binding | + | 0.6654 | 66.54% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.7908 | 79.08% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.8564 | 85.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.7641 | 76.41% |
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 | 97.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.55% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.05% | 94.73% |
| CHEMBL3589 | P55263 | Adenosine kinase | 93.28% | 98.05% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.07% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.72% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 91.09% | 80.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.96% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.49% | 98.75% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 87.76% | 88.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.34% | 93.04% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.55% | 99.15% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 82.82% | 93.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.29% | 93.10% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.65% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.58% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.23% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.26% | 93.81% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.00% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11689923 |
| LOTUS | LTS0054240 |
| wikiData | Q105351148 |