3-O-Methylquercetin tetraacetate
| Internal ID | 18eca429-76a1-40da-b9d9-81afcd78080b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids |
| IUPAC Name | [2-acetyloxy-4-(5,7-diacetyloxy-3-methoxy-4-oxochromen-2-yl)phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC)OC(=O)C |
| InChI | InChI=1S/C24H20O11/c1-11(25)31-16-9-19(34-14(4)28)21-20(10-16)35-23(24(30-5)22(21)29)15-6-7-17(32-12(2)26)18(8-15)33-13(3)27/h6-10H,1-5H3 |
| InChI Key | IRJPBMYKKVBCHS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H20O11 |
| Molecular Weight | 484.40 g/mol |
| Exact Mass | 484.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 1486-69-7 |
| 4-(5,7-Diacetoxy-3-methoxy-4-oxo-4H-chromen-2-yl)-1,2-phenylene diacetate |
| Quercetin 3-O-Methyl Ether Peracetate |
| [2-acetyloxy-4-(5,7-diacetyloxy-3-methoxy-4-oxochromen-2-yl)phenyl] acetate |
| 4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-methoxy- |
| CHEMBL350106 |
| AKOS022184606 |
| FS-10396 |
| 4-(5,7-Diacetoxy-3-methoxy-4-oxo-4H-chromen-2-yl)-1,2-phenylenediacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6549 | 65.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9574 | 95.74% |
| OATP1B3 inhibitior | + | 0.9806 | 98.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8507 | 85.07% |
| P-glycoprotein inhibitior | + | 0.9234 | 92.34% |
| P-glycoprotein substrate | - | 0.8039 | 80.39% |
| CYP3A4 substrate | + | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.7725 | 77.25% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9796 | 97.96% |
| CYP1A2 inhibition | + | 0.9108 | 91.08% |
| CYP2C8 inhibition | + | 0.7410 | 74.10% |
| CYP inhibitory promiscuity | + | 0.5112 | 51.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.8228 | 82.28% |
| Skin irritation | - | 0.8090 | 80.90% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8268 | 82.68% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9547 | 95.47% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4529 | 45.29% |
| Acute Oral Toxicity (c) | II | 0.6190 | 61.90% |
| Estrogen receptor binding | + | 0.8764 | 87.64% |
| Androgen receptor binding | + | 0.8197 | 81.97% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | - | 0.5391 | 53.91% |
| PPAR gamma | + | 0.6473 | 64.73% |
| Honey bee toxicity | - | 0.7421 | 74.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.06% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.04% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.52% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.05% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.56% | 96.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.82% | 87.67% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.71% | 95.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.88% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.77% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10005544 |
| LOTUS | LTS0235020 |
| wikiData | Q105118912 |