7-Hydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
| Internal ID | cd471f3b-d12a-426c-9f86-8a11c892bc1c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | COC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C16H12O5/c1-20-16-13(18)7-6-11-14(19)12(8-21-15(11)16)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 |
| InChI Key | UBLJWIMJOYYSCU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXSID40847512 |
| 7-Hydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one |
| RefChem:310831 |
| DTXCID60798254 |
| 7-Hydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one |
| 7,4'-dihydroxy-8-methoxy-isoflavone |
| SCHEMBL19097319 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.8923 | 89.23% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8113 | 81.13% |
| OATP2B1 inhibitior | + | 0.5474 | 54.74% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9877 | 98.77% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7765 | 77.65% |
| P-glycoprotein inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein substrate | - | 0.9421 | 94.21% |
| CYP3A4 substrate | + | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | - | 0.6447 | 64.47% |
| CYP2C9 inhibition | + | 0.8876 | 88.76% |
| CYP2C19 inhibition | + | 0.9315 | 93.15% |
| CYP2D6 inhibition | - | 0.8064 | 80.64% |
| CYP1A2 inhibition | + | 0.9264 | 92.64% |
| CYP2C8 inhibition | + | 0.6483 | 64.83% |
| CYP inhibitory promiscuity | + | 0.7815 | 78.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5580 | 55.80% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | + | 0.8229 | 82.29% |
| Skin irritation | - | 0.5737 | 57.37% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7393 | 73.93% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9457 | 94.57% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5727 | 57.27% |
| Acute Oral Toxicity (c) | III | 0.7641 | 76.41% |
| Estrogen receptor binding | + | 0.8789 | 87.89% |
| Androgen receptor binding | + | 0.8367 | 83.67% |
| Thyroid receptor binding | + | 0.7810 | 78.10% |
| Glucocorticoid receptor binding | + | 0.8139 | 81.39% |
| Aromatase binding | + | 0.7515 | 75.15% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8637 | 86.37% |
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 | 97.70% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.25% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.39% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.72% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.09% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.92% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.74% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.66% | 80.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.18% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.00% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.04% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71428798 |
| LOTUS | LTS0170945 |
| wikiData | Q82839662 |