Ethyl 7-chloro-2-oxo-4-phenyl-chromene-3-carboxylate
| Internal ID | 30c7e9c0-7338-44c1-a1ea-ceab0096e8ad |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | ethyl 7-chloro-2-oxo-4-phenylchromene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H13ClO4/c1-2-22-17(20)16-15(11-6-4-3-5-7-11)13-9-8-12(19)10-14(13)23-18(16)21/h3-10H,2H2,1H3 |
| InChI Key | AZRLMGWCJSYTGR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H13ClO4 |
| Molecular Weight | 328.70 g/mol |
| Exact Mass | 328.0502366 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL17077982 |
| ethyl 7-chloro-2-oxo-4-phenyl-chromene-3-carboxylate |
| ethyl 7-chloro-2-oxo-4-phenyl-2h-chromen-3-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6831 | 68.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.4851 | 48.51% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | + | 0.7063 | 70.63% |
| P-glycoprotein substrate | - | 0.9183 | 91.83% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.6396 | 63.96% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.9144 | 91.44% |
| CYP2C9 inhibition | + | 0.9400 | 94.00% |
| CYP2C19 inhibition | + | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | + | 0.7959 | 79.59% |
| CYP2C8 inhibition | + | 0.8490 | 84.90% |
| CYP inhibitory promiscuity | + | 0.8060 | 80.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7974 | 79.74% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | - | 0.7629 | 76.29% |
| Skin irritation | - | 0.8161 | 81.61% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4491 | 44.91% |
| Micronuclear | + | 0.6266 | 62.66% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5103 | 51.03% |
| Acute Oral Toxicity (c) | III | 0.6886 | 68.86% |
| Estrogen receptor binding | + | 0.8999 | 89.99% |
| Androgen receptor binding | + | 0.9484 | 94.84% |
| Thyroid receptor binding | - | 0.6299 | 62.99% |
| Glucocorticoid receptor binding | + | 0.8229 | 82.29% |
| Aromatase binding | + | 0.8476 | 84.76% |
| PPAR gamma | + | 0.8263 | 82.63% |
| Honey bee toxicity | - | 0.9095 | 90.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5367 | 53.67% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.12% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.14% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.87% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.67% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.26% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.81% | 97.21% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 85.78% | 95.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.38% | 93.65% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.33% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.40% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
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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| There are no matching plants. |
| PubChem | 73353879 |
| LOTUS | LTS0184643 |
| wikiData | Q104921895 |