2-(2,3-Dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one
| Internal ID | 9bae7e2f-74c4-4c4a-b5bc-518439c943a5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(2,3-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O7/c1-22-13-7-11(20)14-10(19)6-12(24-17(14)16(13)23-2)8-4-3-5-9(18)15(8)21/h3-7,18,20-21H,1-2H3 |
| InChI Key | DOUYCUNGVRONJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | + | 0.7492 | 74.92% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | - | 0.5616 | 56.16% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9910 | 99.10% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5216 | 52.16% |
| P-glycoprotein inhibitior | + | 0.6567 | 65.67% |
| P-glycoprotein substrate | - | 0.6572 | 65.72% |
| CYP3A4 substrate | + | 0.5739 | 57.39% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.6426 | 64.26% |
| CYP2C9 inhibition | - | 0.6061 | 60.61% |
| CYP2C19 inhibition | + | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | + | 0.8621 | 86.21% |
| CYP2C8 inhibition | + | 0.6420 | 64.20% |
| CYP inhibitory promiscuity | + | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.8096 | 80.96% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5888 | 58.88% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6931 | 69.31% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.8200 | 82.00% |
| Thyroid receptor binding | + | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | + | 0.8774 | 87.74% |
| Aromatase binding | + | 0.6660 | 66.60% |
| PPAR gamma | + | 0.7824 | 78.24% |
| Honey bee toxicity | - | 0.8386 | 83.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9062 | 90.62% |
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 | 97.23% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.25% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.27% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.52% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.19% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 89.73% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.24% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.20% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.14% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.36% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.03% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.66% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.53% | 96.95% |
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compound!
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