4-Rhamnosyl-phenylethylene
| Internal ID | 12e5974e-d772-43a5-831f-d55f40d5f86b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (3R,4R,5R,6S)-2-(4-ethenylphenoxy)-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O5/c1-3-9-4-6-10(7-5-9)19-14-13(17)12(16)11(15)8(2)18-14/h3-8,11-17H,1H2,2H3/t8-,11-,12+,13+,14?/m0/s1 |
| InChI Key | ONYGOORYDYFLMJ-RSQABMPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6314 | 63.14% |
| Caco-2 | + | 0.6344 | 63.44% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5305 | 53.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9519 | 95.19% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein substrate | - | 0.9633 | 96.33% |
| CYP3A4 substrate | - | 0.5454 | 54.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | + | 0.6330 | 63.30% |
| CYP2C9 inhibition | - | 0.8272 | 82.72% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.7709 | 77.09% |
| CYP2C8 inhibition | - | 0.7866 | 78.66% |
| CYP inhibitory promiscuity | + | 0.6064 | 60.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5188 | 51.88% |
| Eye corrosion | - | 0.9653 | 96.53% |
| Eye irritation | - | 0.8221 | 82.21% |
| Skin irritation | - | 0.6426 | 64.26% |
| Skin corrosion | - | 0.8134 | 81.34% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5815 | 58.15% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6947 | 69.47% |
| skin sensitisation | - | 0.6335 | 63.35% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8064 | 80.64% |
| Acute Oral Toxicity (c) | III | 0.7658 | 76.58% |
| Estrogen receptor binding | - | 0.6474 | 64.74% |
| Androgen receptor binding | - | 0.7989 | 79.89% |
| Thyroid receptor binding | - | 0.5061 | 50.61% |
| Glucocorticoid receptor binding | - | 0.6458 | 64.58% |
| Aromatase binding | - | 0.6866 | 68.66% |
| PPAR gamma | + | 0.5991 | 59.91% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 | 97.50% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.59% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.37% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.05% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.96% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.86% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.23% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591681 |
| LOTUS | LTS0075561 |
| wikiData | Q105195223 |