4,5,7-Trimethoxyfuro[2,3-b]quinoline
| Internal ID | 61e3ac8f-6931-4663-9cbb-07e2d9c9d8f5 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines |
| IUPAC Name | 4,5,7-trimethoxyfuro[2,3-b]quinoline |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)OC)C(=C3C=COC3=N2)OC |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)OC)C(=C3C=COC3=N2)OC |
| InChI | InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)13(18-3)9-4-5-19-14(9)15-10/h4-7H,1-3H3 |
| InChI Key | BCXQLGDASPGHEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H13NO4 |
| Molecular Weight | 259.26 g/mol |
| Exact Mass | 259.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 53.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4,5,7-Trimethoxyfuro[2,3-b]quinoline](https://plantaedb.com/storage/docs/compounds/2023/11/457-trimethoxyfuro23-bquinoline.jpg "2D Structure of 4,5,7-Trimethoxyfuro[2,3-b]quinoline")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.5312 | 53.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5587 | 55.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9629 | 96.29% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5817 | 58.17% |
| P-glycoprotein inhibitior | - | 0.8390 | 83.90% |
| P-glycoprotein substrate | - | 0.8576 | 85.76% |
| CYP3A4 substrate | - | 0.5656 | 56.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3562 | 35.62% |
| CYP3A4 inhibition | - | 0.5715 | 57.15% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.8397 | 83.97% |
| CYP2D6 inhibition | - | 0.8559 | 85.59% |
| CYP1A2 inhibition | + | 0.9033 | 90.33% |
| CYP2C8 inhibition | + | 0.6165 | 61.65% |
| CYP inhibitory promiscuity | + | 0.5256 | 52.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4156 | 41.56% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.5726 | 57.26% |
| Skin irritation | - | 0.8314 | 83.14% |
| Skin corrosion | - | 0.9754 | 97.54% |
| Ames mutagenesis | + | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7590 | 75.90% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | + | 0.7045 | 70.45% |
| Androgen receptor binding | + | 0.7025 | 70.25% |
| Thyroid receptor binding | + | 0.7511 | 75.11% |
| Glucocorticoid receptor binding | + | 0.8296 | 82.96% |
| Aromatase binding | + | 0.8620 | 86.20% |
| PPAR gamma | + | 0.6587 | 65.87% |
| Honey bee toxicity | - | 0.9252 | 92.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6988 | 69.88% |
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 | 95.96% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 94.37% | 89.76% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 94.21% | 95.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.21% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.76% | 94.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.02% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.29% | 93.99% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.51% | 93.65% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.51% | 95.83% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.51% | 99.15% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.44% | 95.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.13% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.00% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.92% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL4158 | P49327 | Fatty acid synthase | 80.71% | 82.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.21% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.10% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86123026 |
| LOTUS | LTS0259601 |
| wikiData | Q104923703 |