4H-1-Benzopyran-4-one, 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-
| Internal ID | d8fce121-de1b-4836-8406-c766827ba834 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O |
| InChI | InChI=1S/C16H12O8/c1-23-7-4-2-6(3-5-7)15-13(21)10(18)8-9(17)11(19)12(20)14(22)16(8)24-15/h2-5,17,19-22H,1H3 |
| InChI Key | CFCHRLUZDGKQII-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O8 |
| Molecular Weight | 332.26 g/mol |
| Exact Mass | 332.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 4H-1-Benzopyran-4-one, 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)- |
| DTXSID90478219 |
| 3,5,6,7,8-pentahydroxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one |
| 3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9095 | 90.95% |
| Caco-2 | - | 0.7220 | 72.20% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6297 | 62.97% |
| OATP2B1 inhibitior | - | 0.5447 | 54.47% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9904 | 99.04% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | - | 0.8889 | 88.89% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | + | 0.5233 | 52.33% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6330 | 63.30% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.8687 | 86.87% |
| CYP1A2 inhibition | + | 0.9091 | 90.91% |
| CYP2C8 inhibition | + | 0.5349 | 53.49% |
| CYP inhibitory promiscuity | + | 0.7089 | 70.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | + | 0.6554 | 65.54% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | + | 0.6663 | 66.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6894 | 68.94% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9054 | 90.54% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5943 | 59.43% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.8738 | 87.38% |
| Androgen receptor binding | + | 0.8018 | 80.18% |
| Thyroid receptor binding | + | 0.6661 | 66.61% |
| Glucocorticoid receptor binding | + | 0.8735 | 87.35% |
| Aromatase binding | + | 0.8596 | 85.96% |
| PPAR gamma | + | 0.8964 | 89.64% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8562 | 85.62% |
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 | 98.30% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.46% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.31% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.77% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.76% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.18% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.05% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.31% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.30% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.92% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
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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| PubChem | 12133004 |
| LOTUS | LTS0196509 |
| wikiData | Q82311446 |