Setosol
| Internal ID | e2650ccf-1852-4f06-91a8-627855572981 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 4-methoxy-2,8-dimethyl-1-benzoxonine-6,10,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O5/c1-8-4-13(17)14(18)15-12(8)7-10(16)6-11(19-3)5-9(2)20-15/h4-7,16-18H,1-3H3 |
| InChI Key | MVWNYMTYKBWPHR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H16O5 |
| Molecular Weight | 276.28 g/mol |
| Exact Mass | 276.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9419 | 94.19% |
| Caco-2 | + | 0.5988 | 59.88% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5871 | 58.71% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9795 | 97.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6538 | 65.38% |
| P-glycoprotein inhibitior | - | 0.7398 | 73.98% |
| P-glycoprotein substrate | - | 0.8737 | 87.37% |
| CYP3A4 substrate | - | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6630 | 66.30% |
| CYP3A4 inhibition | - | 0.9089 | 90.89% |
| CYP2C9 inhibition | - | 0.9744 | 97.44% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | + | 0.6993 | 69.93% |
| CYP2C8 inhibition | + | 0.5822 | 58.22% |
| CYP inhibitory promiscuity | - | 0.7740 | 77.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9566 | 95.66% |
| Eye irritation | + | 0.8256 | 82.56% |
| Skin irritation | - | 0.6508 | 65.08% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4345 | 43.45% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8133 | 81.33% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.4939 | 49.39% |
| Estrogen receptor binding | + | 0.8593 | 85.93% |
| Androgen receptor binding | + | 0.8300 | 83.00% |
| Thyroid receptor binding | + | 0.6688 | 66.88% |
| Glucocorticoid receptor binding | + | 0.9246 | 92.46% |
| Aromatase binding | + | 0.8450 | 84.50% |
| PPAR gamma | + | 0.8153 | 81.53% |
| Honey bee toxicity | - | 0.9295 | 92.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8449 | 84.49% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.27% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.58% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.26% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 87.26% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.71% | 92.94% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.39% | 98.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.34% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.33% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.94% | 93.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.46% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.30% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.43% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.33% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.33% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101663798 |
| LOTUS | LTS0226492 |
| wikiData | Q77565154 |