(2S)-1-(6,7-dimethoxyfuro[2,3-b]quinolin-4-yl)oxy-3-methylbutane-2,3-diol
| Internal ID | e994a08a-b264-4c41-b0cc-bcd99b57069a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines |
| IUPAC Name | (2S)-1-(6,7-dimethoxyfuro[2,3-b]quinolin-4-yl)oxy-3-methylbutane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21NO6/c1-18(2,21)15(20)9-25-16-10-5-6-24-17(10)19-12-8-14(23-4)13(22-3)7-11(12)16/h5-8,15,20-21H,9H2,1-4H3/t15-/m0/s1 |
| InChI Key | JGUFGNJFGOXOSG-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H21NO6 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-1-(6,7-dimethoxyfuro[2,3-b]quinolin-4-yl)oxy-3-methylbutane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2s-1-67-dimethoxyfuro23-bquinolin-4-yloxy-3-methylbutane-23-diol.jpg "2D Structure of (2S)-1-(6,7-dimethoxyfuro[2,3-b]quinolin-4-yl)oxy-3-methylbutane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | + | 0.5935 | 59.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6344 | 63.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | - | 0.7943 | 79.43% |
| P-glycoprotein substrate | - | 0.5594 | 55.94% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7178 | 71.78% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.8878 | 88.78% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | + | 0.9153 | 91.53% |
| CYP2C8 inhibition | + | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.8165 | 81.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5738 | 57.38% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7454 | 74.54% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7674 | 76.74% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8368 | 83.68% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8530 | 85.30% |
| Acute Oral Toxicity (c) | III | 0.6392 | 63.92% |
| Estrogen receptor binding | + | 0.8045 | 80.45% |
| Androgen receptor binding | + | 0.5956 | 59.56% |
| Thyroid receptor binding | + | 0.7576 | 75.76% |
| Glucocorticoid receptor binding | + | 0.8676 | 86.76% |
| Aromatase binding | + | 0.8120 | 81.20% |
| PPAR gamma | + | 0.7478 | 74.78% |
| Honey bee toxicity | - | 0.8790 | 87.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5216 | 52.16% |
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 |
|---|---|---|---|---|
| CHEMBL5747 | Q92793 | CREB-binding protein | 95.75% | 95.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.59% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.64% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.15% | 96.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 90.09% | 95.39% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.42% | 98.75% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 87.07% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.81% | 94.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.50% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.53% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.14% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.59% | 93.65% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.58% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.92% | 92.38% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.25% | 85.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.53% | 96.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.37% | 92.97% |
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 | 101761132 |
| LOTUS | LTS0178005 |
| wikiData | Q105127719 |