8-Hydroxy-4-(4-hydroxyphenyl)-5,7-dimethoxychromen-2-one
| Internal ID | 6d689e7b-1bcf-4de4-b8e0-862e062acbd9 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | 8-hydroxy-4-(4-hydroxyphenyl)-5,7-dimethoxychromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O6/c1-21-12-8-13(22-2)16(20)17-15(12)11(7-14(19)23-17)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 |
| InChI Key | NMXLTAIWCAJDHP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | + | 0.6643 | 66.43% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7964 | 79.64% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8406 | 84.06% |
| OATP1B3 inhibitior | + | 0.9090 | 90.90% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8275 | 82.75% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8431 | 84.31% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | + | 0.5806 | 58.06% |
| CYP2C19 inhibition | + | 0.5248 | 52.48% |
| CYP2D6 inhibition | - | 0.8408 | 84.08% |
| CYP1A2 inhibition | + | 0.5258 | 52.58% |
| CYP2C8 inhibition | + | 0.8056 | 80.56% |
| CYP inhibitory promiscuity | + | 0.5983 | 59.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | + | 0.7501 | 75.01% |
| Skin irritation | - | 0.6720 | 67.20% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6863 | 68.63% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.9551 | 95.51% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6292 | 62.92% |
| Acute Oral Toxicity (c) | II | 0.4909 | 49.09% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.8925 | 89.25% |
| Thyroid receptor binding | + | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.8862 | 88.62% |
| Aromatase binding | + | 0.7767 | 77.67% |
| PPAR gamma | + | 0.8269 | 82.69% |
| Honey bee toxicity | - | 0.8534 | 85.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9366 | 93.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.81% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.84% | 98.35% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.62% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 85.60% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.43% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.39% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.23% | 99.17% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.12% | 95.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.04% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.11% | 98.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.79% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.50% | 99.23% |
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 | 9972911 |
| LOTUS | LTS0119073 |
| wikiData | Q105182007 |