8-Hydroxy-3-(4-hydroxyphenyl)-7-methylchromen-4-one
| Internal ID | dc4084b9-bb92-46fc-8e29-d40c23940e54 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 8-hydroxy-3-(4-hydroxyphenyl)-7-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(C2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | CC1=C(C2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C16H12O4/c1-9-2-7-12-15(19)13(8-20-16(12)14(9)18)10-3-5-11(17)6-4-10/h2-8,17-18H,1H3 |
| InChI Key | WWDYCINKNXHFMG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O4 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| US20240398793, Compound 15 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.8591 | 85.91% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8286 | 82.86% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7453 | 74.53% |
| P-glycoprotein inhibitior | - | 0.8582 | 85.82% |
| P-glycoprotein substrate | - | 0.9295 | 92.95% |
| CYP3A4 substrate | + | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.7167 | 71.67% |
| CYP2C9 inhibition | + | 0.9409 | 94.09% |
| CYP2C19 inhibition | + | 0.7202 | 72.02% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | + | 0.9512 | 95.12% |
| CYP2C8 inhibition | + | 0.5875 | 58.75% |
| CYP inhibitory promiscuity | + | 0.6839 | 68.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.8574 | 85.74% |
| Skin irritation | + | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8607 | 86.07% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | - | 0.8908 | 89.08% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | + | 0.8922 | 89.22% |
| Androgen receptor binding | + | 0.8656 | 86.56% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.8816 | 88.16% |
| Aromatase binding | + | 0.8256 | 82.56% |
| PPAR gamma | + | 0.8476 | 84.76% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9211 | 92.11% |
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 | 97.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.41% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.52% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.84% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.73% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.36% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.63% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.81% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.06% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.39% | 94.75% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.21% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42605235 |
| LOTUS | LTS0021574 |
| wikiData | Q105313944 |