(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 8130c0ae-7094-4434-9911-973adacd3df1 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16+,17+,18-,20+/m1/s1 |
| InChI Key | JAYVHSBYKLLDJC-NCHOFRCXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O9 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/66bbaed0-7e7f-11ee-9189-5bd5175798c2.jpg "2D Structure of (2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7283 | 72.83% |
| Caco-2 | - | 0.9137 | 91.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5553 | 55.53% |
| OATP2B1 inhibitior | + | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6298 | 62.98% |
| P-glycoprotein inhibitior | - | 0.7297 | 72.97% |
| P-glycoprotein substrate | - | 0.9247 | 92.47% |
| CYP3A4 substrate | + | 0.5216 | 52.16% |
| CYP2C9 substrate | + | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.8471 | 84.71% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.8155 | 81.55% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | + | 0.6836 | 68.36% |
| CYP inhibitory promiscuity | - | 0.5561 | 55.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6854 | 68.54% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.7416 | 74.16% |
| Skin irritation | - | 0.8338 | 83.38% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3897 | 38.97% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | - | 0.8675 | 86.75% |
| skin sensitisation | - | 0.7594 | 75.94% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.6964 | 69.64% |
| Estrogen receptor binding | - | 0.4789 | 47.89% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.6397 | 63.97% |
| Glucocorticoid receptor binding | - | 0.5433 | 54.33% |
| Aromatase binding | + | 0.5573 | 55.73% |
| PPAR gamma | + | 0.7488 | 74.88% |
| Honey bee toxicity | - | 0.7750 | 77.50% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8707 | 87.07% |
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 | 99.51% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.57% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.08% | 96.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.32% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.80% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.56% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.99% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.86% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 85.27% | 88.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.56% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.87% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.30% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.39% | 91.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.25% | 95.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.18% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 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 | 154495971 |
| LOTUS | LTS0043245 |
| wikiData | Q105124161 |