4-hydroxy-3-methoxyphenyl 4-O-methyl-beta-glucopyranoside
| Internal ID | 57cbd14e-4b39-4a30-b14a-1b84a38a77ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4R,5S,6R)-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O8/c1-19-9-5-7(3-4-8(9)16)21-14-12(18)11(17)13(20-2)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12-,13-,14-/m1/s1 |
| InChI Key | FEAPJJRCMGDRGZ-DHGKCCLASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H20O8 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| RefChem:99193 |
| CHEBI:199191 |
| (2S,3R,4R,5S,6R)-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6066 | 60.66% |
| Caco-2 | - | 0.6859 | 68.59% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7674 | 76.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9322 | 93.22% |
| P-glycoprotein inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein substrate | - | 0.9175 | 91.75% |
| CYP3A4 substrate | + | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.8183 | 81.83% |
| CYP2C9 inhibition | - | 0.7698 | 76.98% |
| CYP2C19 inhibition | - | 0.6685 | 66.85% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.7566 | 75.66% |
| CYP2C8 inhibition | - | 0.6710 | 67.10% |
| CYP inhibitory promiscuity | - | 0.5327 | 53.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9200 | 92.00% |
| Skin irritation | - | 0.8328 | 83.28% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5551 | 55.51% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8155 | 81.55% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7762 | 77.62% |
| Acute Oral Toxicity (c) | III | 0.7500 | 75.00% |
| Estrogen receptor binding | - | 0.7008 | 70.08% |
| Androgen receptor binding | - | 0.6974 | 69.74% |
| Thyroid receptor binding | + | 0.5291 | 52.91% |
| Glucocorticoid receptor binding | - | 0.6017 | 60.17% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | - | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.8968 | 89.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | - | 0.5236 | 52.36% |
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 | 99.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.50% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.90% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.71% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.87% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.80% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.56% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.42% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.72% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 102274086 |
| LOTUS | LTS0004430 |
| wikiData | Q75064759 |