3-(4-Hydroxyphenyl)-6,7-dimethoxychromen-4-one
| Internal ID | 9e42a7ff-378a-428b-8c62-86d302009a7b |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC |
| InChI | InChI=1S/C17H14O5/c1-20-15-7-12-14(8-16(15)21-2)22-9-13(17(12)19)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3 |
| InChI Key | PWSUUSZLVOWNGI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O5 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Glycitein-7-O-methyl ether |
| 3-(4-HYDROXYPHENYL)-6,7-DIMETHOXYCHROMEN-4-ONE |
| 3-(4-Hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one |
| 7-O-Methylglycitein |
| 4'-hydroxy-6,7-dimethoxyisoflavone |
| 6,7-Dimethoxy-4'-hydroxyisoflavone |
| 3-(4-hydroxyphenyl)-6,7-dimethoxy-chromen-4-one |
| CHEMBL1170819 |
| SCHEMBL11344171 |
| 3-(4-Hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.9410 | 94.10% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7878 | 78.78% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9891 | 98.91% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6047 | 60.47% |
| P-glycoprotein inhibitior | + | 0.7575 | 75.75% |
| P-glycoprotein substrate | - | 0.8260 | 82.60% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | + | 0.6118 | 61.18% |
| CYP2C9 inhibition | + | 0.5166 | 51.66% |
| CYP2C19 inhibition | + | 0.8658 | 86.58% |
| CYP2D6 inhibition | - | 0.8590 | 85.90% |
| CYP1A2 inhibition | + | 0.8456 | 84.56% |
| CYP2C8 inhibition | + | 0.6566 | 65.66% |
| CYP inhibitory promiscuity | + | 0.6777 | 67.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.6840 | 68.40% |
| Skin irritation | - | 0.6296 | 62.96% |
| Skin corrosion | - | 0.9794 | 97.94% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6791 | 67.91% |
| Micronuclear | + | 0.8959 | 89.59% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9380 | 93.80% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | III | 0.5284 | 52.84% |
| Estrogen receptor binding | + | 0.8940 | 89.40% |
| Androgen receptor binding | + | 0.9278 | 92.78% |
| Thyroid receptor binding | + | 0.7167 | 71.67% |
| Glucocorticoid receptor binding | + | 0.7550 | 75.50% |
| Aromatase binding | + | 0.7626 | 76.26% |
| PPAR gamma | + | 0.6345 | 63.45% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.8830 | 88.30% |
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 | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.22% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.31% | 94.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.36% | 98.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.18% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.30% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.56% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.49% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.01% | 99.15% |
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 | 11033838 |
| LOTUS | LTS0138815 |
| wikiData | Q77377372 |