Methyl 2-(8-ethyl-7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetate
| Internal ID | c861b7da-db12-4e8a-9877-382cf3b20c39 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl 2-(8-ethyl-7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl)acetate |
| SMILES (Canonical) | CCC1=C(C=C(C2=C1OC(CC2=O)C)CC(=O)OC)O |
| SMILES (Isomeric) | CCC1=C(C=C(C2=C1OC(CC2=O)C)CC(=O)OC)O |
| InChI | InChI=1S/C15H18O5/c1-4-10-11(16)6-9(7-13(18)19-3)14-12(17)5-8(2)20-15(10)14/h6,8,16H,4-5,7H2,1-3H3 |
| InChI Key | LGGJRRSGBHBVGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.8953 | 89.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6769 | 67.69% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8058 | 80.58% |
| P-glycoprotein inhibitior | - | 0.8847 | 88.47% |
| P-glycoprotein substrate | - | 0.7429 | 74.29% |
| CYP3A4 substrate | + | 0.5240 | 52.40% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | - | 0.9123 | 91.23% |
| CYP2C9 inhibition | - | 0.7745 | 77.45% |
| CYP2C19 inhibition | - | 0.7962 | 79.62% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | + | 0.5714 | 57.14% |
| CYP2C8 inhibition | - | 0.7103 | 71.03% |
| CYP inhibitory promiscuity | - | 0.8338 | 83.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.8374 | 83.74% |
| Skin irritation | - | 0.8151 | 81.51% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5495 | 54.95% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.9048 | 90.48% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6252 | 62.52% |
| Acute Oral Toxicity (c) | II | 0.3680 | 36.80% |
| Estrogen receptor binding | + | 0.6296 | 62.96% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | - | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | - | 0.7832 | 78.32% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9147 | 91.47% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 98.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.33% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.93% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.90% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.29% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.73% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.87% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.54% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.36% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.96% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.94% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.66% | 90.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.38% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816280 |
| LOTUS | LTS0032171 |
| wikiData | Q104170918 |