5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2,3-di-O-acetyl-beta-D-glucopyranoside
| Internal ID | 0b5f259e-9891-4d0a-9d61-6ff697a7f1a0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1 |
| InChI Key | RLRNEHZJFFGOEN-PRDVQWLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H24O12 |
| Molecular Weight | 516.40 g/mol |
| Exact Mass | 516.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 7-[(2,3-Di-O-acetyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| 84323-20-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7531 | 75.31% |
| Caco-2 | - | 0.8660 | 86.60% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7126 | 71.26% |
| OATP2B1 inhibitior | - | 0.6901 | 69.01% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.8014 | 80.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9174 | 91.74% |
| P-glycoprotein inhibitior | + | 0.6825 | 68.25% |
| P-glycoprotein substrate | - | 0.7112 | 71.12% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | + | 0.5572 | 55.72% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.8553 | 85.53% |
| CYP2C19 inhibition | - | 0.9476 | 94.76% |
| CYP2D6 inhibition | - | 0.9706 | 97.06% |
| CYP1A2 inhibition | - | 0.9529 | 95.29% |
| CYP2C8 inhibition | + | 0.6678 | 66.78% |
| CYP inhibitory promiscuity | - | 0.7238 | 72.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.8455 | 84.55% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | - | 0.7446 | 74.46% |
| skin sensitisation | - | 0.9307 | 93.07% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7477 | 74.77% |
| Acute Oral Toxicity (c) | III | 0.6686 | 66.86% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.7879 | 78.79% |
| Thyroid receptor binding | + | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.7009 | 70.09% |
| Aromatase binding | - | 0.5272 | 52.72% |
| PPAR gamma | + | 0.7202 | 72.02% |
| Honey bee toxicity | - | 0.7132 | 71.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7050 | 70.50% |
| Fish aquatic toxicity | + | 0.8377 | 83.77% |
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 | 99.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.80% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.26% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.89% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.22% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.20% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 87.54% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.21% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.72% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.86% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.46% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.18% | 96.21% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.08% | 89.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.58% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.18% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21721973 |
| LOTUS | LTS0057580 |
| wikiData | Q105240466 |