2-[[3-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 6738018c-3157-44e8-9378-7bf25abfb802 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 2-[[3-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O9/c22-9-16-17(25)18(26)19(27)21(30-16)28-13-6-3-11-7-14(24)20(29-15(11)8-13)10-1-4-12(23)5-2-10/h1-6,8,14,16-27H,7,9H2 |
| InChI Key | UIJJXIVEMUWZJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[[3-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/04547c00-7fec-11ee-9f5d-c7a02e4132fa.jpg "2D Structure of 2-[[3-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5547 | 55.47% |
| Caco-2 | - | 0.9129 | 91.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4774 | 47.74% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5220 | 52.20% |
| P-glycoprotein inhibitior | - | 0.7150 | 71.50% |
| P-glycoprotein substrate | - | 0.8526 | 85.26% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7447 | 74.47% |
| CYP3A4 inhibition | - | 0.9445 | 94.45% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.9182 | 91.82% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.9314 | 93.14% |
| CYP2C8 inhibition | + | 0.4920 | 49.20% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6637 | 66.37% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9247 | 92.47% |
| Skin irritation | - | 0.8035 | 80.35% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6470 | 64.70% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.8552 | 85.52% |
| skin sensitisation | - | 0.9033 | 90.33% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7294 | 72.94% |
| Acute Oral Toxicity (c) | III | 0.4873 | 48.73% |
| Estrogen receptor binding | + | 0.5371 | 53.71% |
| Androgen receptor binding | - | 0.4832 | 48.32% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | - | 0.6699 | 66.99% |
| Aromatase binding | + | 0.5895 | 58.95% |
| PPAR gamma | + | 0.7368 | 73.68% |
| Honey bee toxicity | - | 0.7929 | 79.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.6895 | 68.95% |
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 | 99.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.46% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.81% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.01% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.46% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.94% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.89% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.40% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.98% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.89% | 95.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.01% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.40% | 95.83% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.68% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 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 | 162982354 |
| LOTUS | LTS0035444 |
| wikiData | Q105273405 |