Quinofuracin B
| Internal ID | bf0db7e1-e85e-4881-bdfe-c11874e1291c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-[(1S)-1-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexoxy]oxolan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O13/c1-3-4-5-6-18(40-28-27(39-11(2)30)25(38)26(41-28)17(34)10-29)21-16(33)9-14-20(24(21)37)23(36)19-13(22(14)35)7-12(31)8-15(19)32/h7-9,17-18,25-29,31-34,37-38H,3-6,10H2,1-2H3/t17-,18+,25+,26+,27-,28-/m1/s1 |
| InChI Key | RUWRWSMREJGOBH-YIENMFSPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O13 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| Quinofuracin B |
| BDBM50080457 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9003 | 90.03% |
| Caco-2 | - | 0.8921 | 89.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7277 | 72.77% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9129 | 91.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.7038 | 70.38% |
| P-glycoprotein inhibitior | - | 0.4395 | 43.95% |
| P-glycoprotein substrate | + | 0.5385 | 53.85% |
| CYP3A4 substrate | + | 0.6930 | 69.30% |
| CYP2C9 substrate | - | 0.8172 | 81.72% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | + | 0.5525 | 55.25% |
| CYP2C9 inhibition | - | 0.7234 | 72.34% |
| CYP2C19 inhibition | - | 0.6939 | 69.39% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.5632 | 56.32% |
| CYP2C8 inhibition | + | 0.5234 | 52.34% |
| CYP inhibitory promiscuity | - | 0.7101 | 71.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6831 | 68.31% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.7140 | 71.40% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3654 | 36.54% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8634 | 86.34% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6405 | 64.05% |
| Acute Oral Toxicity (c) | III | 0.5510 | 55.10% |
| Estrogen receptor binding | + | 0.8561 | 85.61% |
| Androgen receptor binding | + | 0.6616 | 66.16% |
| Thyroid receptor binding | - | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | + | 0.6380 | 63.80% |
| Aromatase binding | + | 0.5623 | 56.23% |
| PPAR gamma | + | 0.6629 | 66.29% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5434 | 54.34% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.68% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.42% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.17% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.92% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.56% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.41% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.77% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.55% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.56% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.38% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.66% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.41% | 97.29% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.22% | 96.37% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.90% | 92.68% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.86% | 96.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.69% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.54% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.37% | 97.53% |
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 | 118735492 |
| LOTUS | LTS0094354 |
| wikiData | Q77281214 |