Xestoquinol Sulfate
| Internal ID | 4002656a-73b6-4682-ab79-088506eb0245 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | [(1S)-8-hydroxy-1-methyl-12-oxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl] hydrogen sulfate |
| SMILES (Canonical) | CC12CCCC3=COC(=C31)C(=O)C4=CC5=C(C=CC(=C5C=C24)OS(=O)(=O)O)O |
| SMILES (Isomeric) | C[C@@]12CCCC3=COC(=C31)C(=O)C4=CC5=C(C=CC(=C5C=C24)OS(=O)(=O)O)O |
| InChI | InChI=1S/C20H16O7S/c1-20-6-2-3-10-9-26-19(17(10)20)18(22)13-7-11-12(8-14(13)20)16(5-4-15(11)21)27-28(23,24)25/h4-5,7-9,21H,2-3,6H2,1H3,(H,23,24,25)/t20-/m0/s1 |
| InChI Key | QKHYRHPZLGLSHG-FQEVSTJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O7S |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.06167402 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL1208027 |
| BDBM50485672 |
| (S)-8-Hydroxy-12b-methyl-6-oxo-2,3,6,12b-tetrahydro-1H-tetrapheno[5,4-bc]furan-11-yl hydrogen sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | - | 0.7763 | 77.63% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4652 | 46.52% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7014 | 70.14% |
| P-glycoprotein inhibitior | - | 0.6029 | 60.29% |
| P-glycoprotein substrate | - | 0.6525 | 65.25% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7996 | 79.96% |
| CYP3A4 inhibition | - | 0.9209 | 92.09% |
| CYP2C9 inhibition | - | 0.7841 | 78.41% |
| CYP2C19 inhibition | - | 0.8128 | 81.28% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | - | 0.6815 | 68.15% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7579 | 75.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5733 | 57.33% |
| Carcinogenicity (trinary) | Non-required | 0.5501 | 55.01% |
| Eye corrosion | - | 0.9394 | 93.94% |
| Eye irritation | - | 0.7925 | 79.25% |
| Skin irritation | - | 0.7292 | 72.92% |
| Skin corrosion | - | 0.8634 | 86.34% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6817 | 68.17% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7820 | 78.20% |
| Acute Oral Toxicity (c) | III | 0.6670 | 66.70% |
| Estrogen receptor binding | + | 0.7230 | 72.30% |
| Androgen receptor binding | + | 0.7870 | 78.70% |
| Thyroid receptor binding | - | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.7166 | 71.66% |
| PPAR gamma | + | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.8516 | 85.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.79% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.51% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.71% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.47% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.30% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.52% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.72% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.37% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.67% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.39% | 93.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.33% | 93.03% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.73% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.40% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.04% | 96.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.37% | 95.53% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.35% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427322 |
| LOTUS | LTS0201610 |
| wikiData | Q105223125 |