(E)-4-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2-methylbut-2-en-1-ol
| Internal ID | d2bb3bfb-7d1c-40ac-a564-1f769fcee757 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines |
| IUPAC Name | (E)-4-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2-methylbut-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO5/c1-11(10-20)6-8-23-14-5-4-12-15(17(14)22-3)19-18-13(7-9-24-18)16(12)21-2/h4-7,9,20H,8,10H2,1-3H3/b11-6+ |
| InChI Key | PCTXHEDYCDEQAQ-IZZDOVSWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H19NO5 |
| Molecular Weight | 329.30 g/mol |
| Exact Mass | 329.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (E)-4-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2-methylbut-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e-4-48-dimethoxyfuro23-bquinolin-7-yloxy-2-methylbut-2-en-1-ol.jpg "2D Structure of (E)-4-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2-methylbut-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | + | 0.7650 | 76.50% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4079 | 40.79% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7831 | 78.31% |
| P-glycoprotein inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein substrate | - | 0.6711 | 67.11% |
| CYP3A4 substrate | + | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | + | 0.6560 | 65.60% |
| CYP2C9 inhibition | - | 0.7284 | 72.84% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | + | 0.5972 | 59.72% |
| CYP2C8 inhibition | + | 0.6573 | 65.73% |
| CYP inhibitory promiscuity | + | 0.6529 | 65.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8194 | 81.94% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8634 | 86.34% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7484 | 74.84% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.5956 | 59.56% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.7393 | 73.93% |
| Thyroid receptor binding | + | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | + | 0.8953 | 89.53% |
| Aromatase binding | + | 0.8439 | 84.39% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 | 94.23% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.36% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.54% | 99.17% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 87.04% | 95.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.59% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.71% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.14% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.86% | 94.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.02% | 90.20% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.89% | 96.90% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.19% | 85.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.16% | 99.23% |
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 | 23263899 |
| LOTUS | LTS0090220 |
| wikiData | Q105206039 |