4-hydroxy-6,7-dimethoxy-2H-chromen-2-one
| Internal ID | a397c414-9f62-41a1-a033-52cbff918e1d |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins |
| IUPAC Name | 4-hydroxy-6,7-dimethoxychromen-2-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C(=CC(=O)O2)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C(=CC(=O)O2)O)OC |
| InChI | InChI=1S/C11H10O5/c1-14-9-3-6-7(12)4-11(13)16-8(6)5-10(9)15-2/h3-5,12H,1-2H3 |
| InChI Key | FQUQRXCETLIWTN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| DTXSID00716073 |
| 4-Hydroxy-6,7-dimethoxy-2H-1-benzopyran-2-one |
| RefChem:293333 |
| DTXCID70666819 |
| 4-hydroxy-6,7-dimethoxy-2H-chromen-2-one |
| SCHEMBL5337318 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | + | 0.7889 | 78.89% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6686 | 66.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9746 | 97.46% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8161 | 81.61% |
| P-glycoprotein inhibitior | - | 0.8666 | 86.66% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | - | 0.5970 | 59.70% |
| CYP2C9 substrate | - | 0.5385 | 53.85% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.7395 | 73.95% |
| CYP2C9 inhibition | - | 0.9291 | 92.91% |
| CYP2C19 inhibition | - | 0.7830 | 78.30% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | + | 0.8253 | 82.53% |
| CYP2C8 inhibition | - | 0.8732 | 87.32% |
| CYP inhibitory promiscuity | - | 0.6635 | 66.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9585 | 95.85% |
| Eye irritation | + | 0.9419 | 94.19% |
| Skin irritation | - | 0.6008 | 60.08% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7519 | 75.19% |
| Micronuclear | + | 0.9059 | 90.59% |
| Hepatotoxicity | - | 0.7052 | 70.52% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | II | 0.6201 | 62.01% |
| Estrogen receptor binding | + | 0.8652 | 86.52% |
| Androgen receptor binding | + | 0.5682 | 56.82% |
| Thyroid receptor binding | - | 0.6624 | 66.24% |
| Glucocorticoid receptor binding | + | 0.5632 | 56.32% |
| Aromatase binding | + | 0.7659 | 76.59% |
| PPAR gamma | + | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9128 | 91.28% |
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 | 98.18% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.93% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.57% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.49% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.68% | 90.71% |
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