Ougenin
| Internal ID | f7bf2f21-18b8-40bf-9250-82bb3908f582 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids |
| IUPAC Name | 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-8-13(22-2)6-14-15(16(8)20)17(21)11(7-23-14)10-4-3-9(18)5-12(10)19/h3-6,11,18-20H,7H2,1-2H3 |
| InChI Key | PGEJLQOKKPXIBE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| LMPK12050491 |
| 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-7-methoxy-6-methyl-4h-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9212 | 92.12% |
| Caco-2 | + | 0.7317 | 73.17% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8159 | 81.59% |
| OATP2B1 inhibitior | - | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7022 | 70.22% |
| P-glycoprotein inhibitior | - | 0.8624 | 86.24% |
| P-glycoprotein substrate | - | 0.5804 | 58.04% |
| CYP3A4 substrate | + | 0.5995 | 59.95% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | + | 0.7592 | 75.92% |
| CYP2C9 inhibition | + | 0.8215 | 82.15% |
| CYP2C19 inhibition | + | 0.8698 | 86.98% |
| CYP2D6 inhibition | - | 0.5913 | 59.13% |
| CYP1A2 inhibition | + | 0.8638 | 86.38% |
| CYP2C8 inhibition | + | 0.5552 | 55.52% |
| CYP inhibitory promiscuity | + | 0.8762 | 87.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7201 | 72.01% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.5499 | 54.99% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7873 | 78.73% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9453 | 94.53% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8766 | 87.66% |
| Acute Oral Toxicity (c) | III | 0.5867 | 58.67% |
| Estrogen receptor binding | + | 0.7302 | 73.02% |
| Androgen receptor binding | + | 0.8463 | 84.63% |
| Thyroid receptor binding | + | 0.6555 | 65.55% |
| Glucocorticoid receptor binding | + | 0.6633 | 66.33% |
| Aromatase binding | - | 0.5771 | 57.71% |
| PPAR gamma | + | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8887 | 88.87% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.83% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.45% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.57% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.85% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.28% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.15% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.35% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.70% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.64% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.16% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.45% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.27% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.71% | 90.00% |
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 | 44257391 |
| LOTUS | LTS0012945 |
| wikiData | Q104250906 |