2-(4-Hydroxyphenoxy)-6-methyloxane-3,4,5-triol
| Internal ID | 3f268206-5aff-4a7c-b8df-298ad6ddfdaf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(4-hydroxyphenoxy)-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O6/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-16H,1H3 |
| InChI Key | WYRIRHMMMOMBCS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O6 |
| Molecular Weight | 256.25 g/mol |
| Exact Mass | 256.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4736 | 47.36% |
| Caco-2 | - | 0.5314 | 53.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.9476 | 94.76% |
| CYP3A4 substrate | - | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7803 | 78.03% |
| CYP2C9 inhibition | - | 0.9175 | 91.75% |
| CYP2C19 inhibition | - | 0.9358 | 93.58% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.7722 | 77.22% |
| CYP2C8 inhibition | - | 0.6507 | 65.07% |
| CYP inhibitory promiscuity | - | 0.5345 | 53.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9634 | 96.34% |
| Eye irritation | - | 0.8443 | 84.43% |
| Skin irritation | - | 0.6107 | 61.07% |
| Skin corrosion | - | 0.8303 | 83.03% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7571 | 75.71% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.8271 | 82.71% |
| skin sensitisation | - | 0.7856 | 78.56% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.8112 | 81.12% |
| Estrogen receptor binding | - | 0.7931 | 79.31% |
| Androgen receptor binding | - | 0.6905 | 69.05% |
| Thyroid receptor binding | - | 0.5724 | 57.24% |
| Glucocorticoid receptor binding | - | 0.6130 | 61.30% |
| Aromatase binding | - | 0.6998 | 69.98% |
| PPAR gamma | - | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.7636 | 76.36% |
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 | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.42% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.01% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.52% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.43% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.35% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.94% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73236372 |
| LOTUS | LTS0157176 |
| wikiData | Q104200746 |