7-Hydroxy-8-methoxy-2-oxo-2h-1-benzopyran-6-carboxylic acid methyl ester
| Internal ID | 0fb79607-4746-4a80-947f-c90eea73c08b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | methyl 7-hydroxy-8-methoxy-2-oxochromene-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O6/c1-16-11-9(14)7(12(15)17-2)5-6-3-4-8(13)18-10(6)11/h3-5,14H,1-2H3 |
| InChI Key | ZHVQMCUOORXZKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O6 |
| Molecular Weight | 250.20 g/mol |
| Exact Mass | 250.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 7-Hydroxy-8-methoxy-2-oxo-2h-1-benzopyran-6-carboxylic acid methyl ester |
| DB-307364 |
| 61975-93-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | + | 0.6413 | 64.13% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | - | 0.8424 | 84.24% |
| P-glycoprotein substrate | - | 0.9346 | 93.46% |
| CYP3A4 substrate | - | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 0.5539 | 55.39% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.8896 | 88.96% |
| CYP2C19 inhibition | - | 0.9273 | 92.73% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | + | 0.7738 | 77.38% |
| CYP2C8 inhibition | - | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | + | 0.6549 | 65.49% |
| Skin irritation | - | 0.6705 | 67.05% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6662 | 66.62% |
| Micronuclear | + | 0.8859 | 88.59% |
| Hepatotoxicity | + | 0.6815 | 68.15% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | II | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | - | 0.6114 | 61.14% |
| Glucocorticoid receptor binding | + | 0.6793 | 67.93% |
| Aromatase binding | + | 0.5644 | 56.44% |
| PPAR gamma | + | 0.6036 | 60.36% |
| Honey bee toxicity | - | 0.9727 | 97.27% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9384 | 93.84% |
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 | 97.97% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.72% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.14% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.20% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.14% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.29% | 87.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.71% | 99.15% |
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| PubChem | 101967104 |
| LOTUS | LTS0138549 |
| wikiData | Q104399753 |