Quinofuracin D
| Internal ID | fbc03a11-6551-47b0-8629-82be5ae86a0a |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-[(1S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-oxohexyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione |
| SMILES (Canonical) | CC(=O)CCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)OC4C(C(C(O4)C(CO)O)O)O |
| SMILES (Isomeric) | CC(=O)CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O |
| InChI | InChI=1S/C26H28O13/c1-9(28)3-2-4-16(38-26-24(37)23(36)25(39-26)15(32)8-27)19-14(31)7-12-18(22(19)35)21(34)17-11(20(12)33)5-10(29)6-13(17)30/h5-7,15-16,23-27,29-32,35-37H,2-4,8H2,1H3/t15-,16+,23-,24-,25+,26-/m1/s1 |
| InChI Key | AWPZQTIGVJBSTI-HQUGCNLOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28O13 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| CHEMBL3422270 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8387 | 83.87% |
| Caco-2 | - | 0.9179 | 91.79% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6774 | 67.74% |
| OATP2B1 inhibitior | - | 0.5779 | 57.79% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6673 | 66.73% |
| P-glycoprotein inhibitior | - | 0.5629 | 56.29% |
| P-glycoprotein substrate | - | 0.5411 | 54.11% |
| CYP3A4 substrate | + | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.7590 | 75.90% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.8061 | 80.61% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.6061 | 60.61% |
| CYP2C8 inhibition | + | 0.4718 | 47.18% |
| CYP inhibitory promiscuity | - | 0.8008 | 80.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | - | 0.7179 | 71.79% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6459 | 64.59% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5087 | 50.87% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.6034 | 60.34% |
| Estrogen receptor binding | + | 0.8333 | 83.33% |
| Androgen receptor binding | + | 0.5441 | 54.41% |
| Thyroid receptor binding | - | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | + | 0.5573 | 55.73% |
| Aromatase binding | + | 0.5443 | 54.43% |
| PPAR gamma | + | 0.6033 | 60.33% |
| Honey bee toxicity | - | 0.8322 | 83.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 99.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.33% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.68% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.09% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.79% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.62% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.55% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.04% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.92% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.50% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.85% | 99.15% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.64% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.89% | 96.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.96% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.91% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.32% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 118735493 |
| LOTUS | LTS0158003 |
| wikiData | Q75068268 |