[3-Acetyloxy-5-hydroxy-2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-4-yl] acetate
| Internal ID | 9510fff2-653e-4f9c-99da-812923f6e1fc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides |
| IUPAC Name | [3-acetyloxy-5-hydroxy-2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O13/c1-9(25)34-21-15(30)8-33-24(23(21)35-10(2)26)37-20-14(29)7-13(28)16-17(31)18(32)19(36-22(16)20)11-3-5-12(27)6-4-11/h3-7,15,21,23-24,27-30,32H,8H2,1-2H3 |
| InChI Key | XISTWCWMRYYNJX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H22O13 |
| Molecular Weight | 518.40 g/mol |
| Exact Mass | 518.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-hydroxy-2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/77da4440-87bc-11ee-ae1e-8dd323cd4f0a.jpg "2D Structure of [3-Acetyloxy-5-hydroxy-2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8653 | 86.53% |
| Caco-2 | - | 0.8684 | 86.84% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6974 | 69.74% |
| OATP2B1 inhibitior | - | 0.5519 | 55.19% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | - | 0.2989 | 29.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein substrate | + | 0.5249 | 52.49% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | + | 0.5516 | 55.16% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.8199 | 81.99% |
| CYP2C9 inhibition | - | 0.7743 | 77.43% |
| CYP2C19 inhibition | - | 0.9343 | 93.43% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.9306 | 93.06% |
| CYP2C8 inhibition | + | 0.6890 | 68.90% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6978 | 69.78% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8716 | 87.16% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4138 | 41.38% |
| Micronuclear | + | 0.7933 | 79.33% |
| Hepatotoxicity | - | 0.5290 | 52.90% |
| skin sensitisation | - | 0.9039 | 90.39% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8558 | 85.58% |
| Acute Oral Toxicity (c) | III | 0.7232 | 72.32% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | + | 0.7923 | 79.23% |
| Thyroid receptor binding | - | 0.5566 | 55.66% |
| Glucocorticoid receptor binding | + | 0.6812 | 68.12% |
| Aromatase binding | - | 0.5836 | 58.36% |
| PPAR gamma | + | 0.7206 | 72.06% |
| Honey bee toxicity | - | 0.7586 | 75.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.8884 | 88.84% |
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 | 99.59% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.26% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.81% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.70% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.44% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.91% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.70% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.57% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.81% | 97.28% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.76% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.99% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74978531 |
| LOTUS | LTS0032471 |
| wikiData | Q105328730 |