Ethyl 2-(7-hydroxy-4-oxo-2-pent-1-enyl-2,3-dihydrochromen-5-yl)acetate
| Internal ID | b321a61d-f261-4806-98d6-351a65c1ec64 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | ethyl 2-(7-hydroxy-4-oxo-2-pent-1-enyl-2,3-dihydrochromen-5-yl)acetate |
| SMILES (Canonical) | CCCC=CC1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)OCC |
| SMILES (Isomeric) | CCCC=CC1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)OCC |
| InChI | InChI=1S/C18H22O5/c1-3-5-6-7-14-11-15(20)18-12(9-17(21)22-4-2)8-13(19)10-16(18)23-14/h6-8,10,14,19H,3-5,9,11H2,1-2H3 |
| InChI Key | MNDDZXWJQCRJMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O5 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | + | 0.6708 | 67.08% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7425 | 74.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4532 | 45.32% |
| P-glycoprotein inhibitior | - | 0.7459 | 74.59% |
| P-glycoprotein substrate | - | 0.8408 | 84.08% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.5137 | 51.37% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.8315 | 83.15% |
| CYP2D6 inhibition | - | 0.8410 | 84.10% |
| CYP1A2 inhibition | + | 0.7135 | 71.35% |
| CYP2C8 inhibition | - | 0.5741 | 57.41% |
| CYP inhibitory promiscuity | + | 0.5642 | 56.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7181 | 71.81% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.6513 | 65.13% |
| Skin irritation | - | 0.8370 | 83.70% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7897 | 78.97% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6618 | 66.18% |
| Acute Oral Toxicity (c) | III | 0.4280 | 42.80% |
| Estrogen receptor binding | + | 0.5320 | 53.20% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | - | 0.5722 | 57.22% |
| Glucocorticoid receptor binding | + | 0.8271 | 82.71% |
| Aromatase binding | - | 0.5207 | 52.07% |
| PPAR gamma | + | 0.7910 | 79.10% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 95.38% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.53% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.29% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.18% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.73% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.23% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.93% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.34% | 92.50% |
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 | 163024281 |
| LOTUS | LTS0089756 |
| wikiData | Q105168293 |