7-Hydroxy-3-(2-hydroxy-3,4-dimethoxy-phenyl)chromen-4-one
| Internal ID | babdffec-0d27-419e-bca9-b1a06d68c065 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones |
| IUPAC Name | 7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC |
| InChI | InChI=1S/C17H14O6/c1-21-13-6-5-10(16(20)17(13)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-8,18,20H,1-2H3 |
| InChI Key | NBYYPWKEQRNADF-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 2.40 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NSC-294505 |
| 7,2'-dihydroxy-3',4'-di-methoxyisoflavone |
| 7-hydroxy-3-(2-hydroxy-3,4-dimethoxy-phenyl)chromen-4-one |
| 7-Hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-4H-chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | + | 0.8323 | 83.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8156 | 81.56% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7994 | 79.94% |
| P-glycoprotein inhibitior | - | 0.4869 | 48.69% |
| P-glycoprotein substrate | - | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | - | 0.5571 | 55.71% |
| CYP2C9 inhibition | + | 0.7766 | 77.66% |
| CYP2C19 inhibition | + | 0.8962 | 89.62% |
| CYP2D6 inhibition | - | 0.7334 | 73.34% |
| CYP1A2 inhibition | + | 0.8679 | 86.79% |
| CYP2C8 inhibition | + | 0.6408 | 64.08% |
| CYP inhibitory promiscuity | + | 0.7750 | 77.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.6380 | 63.80% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8414 | 84.14% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9410 | 94.10% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.9100 | 91.00% |
| Androgen receptor binding | + | 0.8716 | 87.16% |
| Thyroid receptor binding | + | 0.6612 | 66.12% |
| Glucocorticoid receptor binding | + | 0.7790 | 77.90% |
| Aromatase binding | + | 0.8097 | 80.97% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.8340 | 83.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8898 | 88.98% |
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 | 98.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.39% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.59% | 98.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.53% | 98.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.11% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.95% | 90.20% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.42% | 98.35% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.76% | 80.78% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.73% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.39% | 99.15% |
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