8-(4'-O-methyl-alpha-ribopyranosyloxy)-3,4-dihydroquinolin-2(1H)-one
| Internal ID | 0f9796f5-d4ac-435b-a8fb-dd97636b5cfd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 8-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-3,4-dihydro-1H-quinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO6/c1-20-10-7-21-15(14(19)13(10)18)22-9-4-2-3-8-5-6-11(17)16-12(8)9/h2-4,10,13-15,18-19H,5-7H2,1H3,(H,16,17) |
| InChI Key | NSDGUUOFDZEZOW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO6 |
| Molecular Weight | 309.31 g/mol |
| Exact Mass | 309.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 97.30 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8606 | 86.06% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5383 | 53.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7015 | 70.15% |
| P-glycoprotein inhibitior | - | 0.8724 | 87.24% |
| P-glycoprotein substrate | - | 0.7489 | 74.89% |
| CYP3A4 substrate | + | 0.6566 | 65.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8362 | 83.62% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | - | 0.5837 | 58.37% |
| CYP2C8 inhibition | - | 0.8118 | 81.18% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6747 | 67.47% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6724 | 67.24% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6548 | 65.48% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | III | 0.6884 | 68.84% |
| Estrogen receptor binding | - | 0.5793 | 57.93% |
| Androgen receptor binding | - | 0.6866 | 68.66% |
| Thyroid receptor binding | - | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | - | 0.7224 | 72.24% |
| Aromatase binding | - | 0.7066 | 70.66% |
| PPAR gamma | + | 0.7451 | 74.51% |
| Honey bee toxicity | - | 0.6543 | 65.43% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7498 | 74.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.52% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.18% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.55% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.21% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.81% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.56% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.17% | 97.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.28% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588703 |
| LOTUS | LTS0094057 |
| wikiData | Q104179959 |