ethyl 6-chloro-2-oxo-4-phenyl-2H-chromen-3-carboxylate
| Internal ID | a58990db-8b68-4346-9ec4-b0823ee6d58d |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | ethyl 6-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)13-10-12(19)8-9-14(13)23-18(16)21/h3-10H,2H2,1H3 |
| InChI Key | IEILXEYYPYUMKW-UHFFFAOYSA-N |
| Popularity | 6 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 |
| RefChem:921287 |
| Ethyl 6-chloro-2-oxo-4-phenyl-chromene-3-carboxylate |
| SCHEMBL8785092 |
| CHEMBL2431776 |
| ethyl 6-chloro-2-oxo-4-phenylchromene-3-carboxylate |
| 6-chloro-2-oxo-4-phenyl-2H-1-benzopyran-3-carboxylic acid ethyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8813 | 88.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.4851 | 48.51% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | + | 0.6684 | 66.84% |
| P-glycoprotein substrate | - | 0.9348 | 93.48% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| 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 | + | 0.8276 | 82.76% |
| 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 | - | 0.7469 | 74.69% |
| Skin irritation | - | 0.8161 | 81.61% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.5923 | 59.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6064 | 60.64% |
| Micronuclear | + | 0.6266 | 62.66% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4568 | 45.68% |
| Acute Oral Toxicity (c) | III | 0.6886 | 68.86% |
| Estrogen receptor binding | + | 0.9068 | 90.68% |
| Androgen receptor binding | + | 0.9480 | 94.80% |
| Thyroid receptor binding | - | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | + | 0.8222 | 82.22% |
| Aromatase binding | + | 0.8643 | 86.43% |
| PPAR gamma | + | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5167 | 51.67% |
| 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 | 98.40% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.12% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.56% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.77% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.53% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.84% | 96.95% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 88.30% | 95.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.66% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.64% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.06% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.34% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.30% | 94.45% |
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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| PubChem | 10245979 |
| LOTUS | LTS0154584 |
| wikiData | Q105111790 |