1,3-dimethoxybenzene;2-(2-ethyl-4-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f443c4de-8b88-47a0-9a91-8bccf30bcf52 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1,3-dimethoxybenzene;2-(2-ethyl-4-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O7.C8H10O2/c1-2-7-5-8(16)3-4-9(7)20-14-13(19)12(18)11(17)10(6-15)21-14;1-9-7-4-3-5-8(6-7)10-2/h3-5,10-19H,2,6H2,1H3;3-6H,1-2H3 |
| InChI Key | MVHBXXHFBVVHTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O9 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6698 | 66.98% |
| Caco-2 | - | 0.7560 | 75.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6472 | 64.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein inhibitior | - | 0.9009 | 90.09% |
| P-glycoprotein substrate | - | 0.7657 | 76.57% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7853 | 78.53% |
| CYP3A4 inhibition | - | 0.8370 | 83.70% |
| CYP2C9 inhibition | - | 0.7920 | 79.20% |
| CYP2C19 inhibition | - | 0.7936 | 79.36% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.8165 | 81.65% |
| CYP2C8 inhibition | + | 0.5484 | 54.84% |
| CYP inhibitory promiscuity | - | 0.6478 | 64.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | - | 0.8557 | 85.57% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6154 | 61.54% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8909 | 89.09% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6846 | 68.46% |
| Acute Oral Toxicity (c) | III | 0.7742 | 77.42% |
| Estrogen receptor binding | - | 0.7296 | 72.96% |
| Androgen receptor binding | - | 0.5153 | 51.53% |
| Thyroid receptor binding | - | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | - | 0.6865 | 68.65% |
| Aromatase binding | - | 0.6993 | 69.93% |
| PPAR gamma | - | 0.4895 | 48.95% |
| Honey bee toxicity | - | 0.8103 | 81.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.7182 | 71.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.54% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.73% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.53% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.98% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.28% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.89% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.84% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.27% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.75% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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