8-(4'-O-methyl-alpha-ribopyranosyloxy)-2-methylquinoline
| Internal ID | 66c9cb69-5f2d-4a36-aa82-9882884c03d3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-methoxy-2-(2-methylquinolin-8-yl)oxyoxane-3,4-diol |
| SMILES (Canonical) | CC1=NC2=C(C=CC=C2OC3C(C(C(CO3)OC)O)O)C=C1 |
| SMILES (Isomeric) | CC1=NC2=C(C=CC=C2OC3C(C(C(CO3)OC)O)O)C=C1 |
| InChI | InChI=1S/C16H19NO5/c1-9-6-7-10-4-3-5-11(13(10)17-9)22-16-15(19)14(18)12(20-2)8-21-16/h3-7,12,14-16,18-19H,8H2,1-2H3 |
| InChI Key | OISPVPDLJDWTTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.32 g/mol |
| Exact Mass | 305.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 81.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7382 | 73.82% |
| Caco-2 | - | 0.5583 | 55.83% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3867 | 38.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5268 | 52.68% |
| P-glycoprotein inhibitior | - | 0.8479 | 84.79% |
| P-glycoprotein substrate | - | 0.7437 | 74.37% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.9567 | 95.67% |
| CYP2C9 inhibition | - | 0.9420 | 94.20% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.8566 | 85.66% |
| CYP1A2 inhibition | - | 0.5759 | 57.59% |
| CYP2C8 inhibition | + | 0.4559 | 45.59% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6516 | 65.16% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8400 | 84.00% |
| Skin irritation | - | 0.8224 | 82.24% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3940 | 39.40% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6239 | 62.39% |
| Acute Oral Toxicity (c) | III | 0.6920 | 69.20% |
| Estrogen receptor binding | - | 0.6362 | 63.62% |
| Androgen receptor binding | - | 0.5754 | 57.54% |
| Thyroid receptor binding | + | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | - | 0.5938 | 59.38% |
| Aromatase binding | - | 0.6078 | 60.78% |
| PPAR gamma | - | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.7203 | 72.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5916 | 59.16% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.33% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.92% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.98% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.87% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.41% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.81% | 98.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.15% | 94.03% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.35% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.21% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585940 |
| LOTUS | LTS0232600 |
| wikiData | Q77495210 |