(2S,3R,4S,5R)-2-[[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy]-3,5-dimethoxyoxan-4-ol
| Internal ID | 8ae7c0d8-34ae-4dd2-a406-2c17798e3c46 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy]-3,5-dimethoxyoxan-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24ClNO5/c1-10-6-12(7-13-11(8-19)4-5-20-15(10)13)25-18-17(23-3)16(21)14(22-2)9-24-18/h6-8,14,16-18,20-21H,4-5,9H2,1-3H3/b11-8+/t14-,16+,17-,18+/m1/s1 |
| InChI Key | YDKCHRURWAZULR-KECAABKUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H24ClNO5 |
| Molecular Weight | 369.80 g/mol |
| Exact Mass | 369.1343006 g/mol |
| Topological Polar Surface Area (TPSA) | 69.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy]-3,5-dimethoxyoxan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/not-named-cyanometdb_1645.jpg "2D Structure of (2S,3R,4S,5R)-2-[[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy]-3,5-dimethoxyoxan-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | + | 0.6080 | 60.80% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4673 | 46.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5600 | 56.00% |
| P-glycoprotein inhibitior | - | 0.6371 | 63.71% |
| P-glycoprotein substrate | - | 0.5879 | 58.79% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7402 | 74.02% |
| CYP3A4 inhibition | - | 0.8210 | 82.10% |
| CYP2C9 inhibition | - | 0.7539 | 75.39% |
| CYP2C19 inhibition | - | 0.7141 | 71.41% |
| CYP2D6 inhibition | - | 0.8141 | 81.41% |
| CYP1A2 inhibition | - | 0.6299 | 62.99% |
| CYP2C8 inhibition | + | 0.4444 | 44.44% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9829 | 98.29% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6557 | 65.57% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9218 | 92.18% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.7375 | 73.75% |
| Androgen receptor binding | - | 0.5475 | 54.75% |
| Thyroid receptor binding | + | 0.7800 | 78.00% |
| Glucocorticoid receptor binding | + | 0.5654 | 56.54% |
| Aromatase binding | + | 0.5786 | 57.86% |
| PPAR gamma | + | 0.8245 | 82.45% |
| Honey bee toxicity | - | 0.6582 | 65.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5209 | 52.09% |
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 | 98.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.32% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.98% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.61% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.53% | 91.49% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.34% | 97.53% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.23% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.66% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.54% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.46% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
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 | 11036033 |
| LOTUS | LTS0154105 |
| wikiData | Q105346776 |