8'-O-ethyl-beta-alectoronic acid
| Internal ID | 30bd1408-e006-463b-ba15-3cc023d1bc01 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-ethoxy-6,8-dihydroxy-5-(6-hydroxy-1-oxo-3-pentylisochromen-8-yl)oxy-3-pentyl-4H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O9/c1-4-7-9-11-20-14-18-13-19(31)15-24(25(18)28(34)37-20)38-27-21-17-30(36-6-3,12-10-8-5-2)39-29(35)26(21)22(32)16-23(27)33/h13-16,31-33H,4-12,17H2,1-3H3 |
| InChI Key | MQPGRJXZJRCSJW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H36O9 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| 8'-O-ethyl-beta-alectoronic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6134 | 61.34% |
| Caco-2 | - | 0.7721 | 77.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8169 | 81.69% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.7888 | 78.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8846 | 88.46% |
| P-glycoprotein inhibitior | + | 0.7575 | 75.75% |
| P-glycoprotein substrate | + | 0.6426 | 64.26% |
| CYP3A4 substrate | + | 0.6891 | 68.91% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.7080 | 70.80% |
| CYP2C9 inhibition | - | 0.8708 | 87.08% |
| CYP2C19 inhibition | - | 0.7161 | 71.61% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.6292 | 62.92% |
| CYP2C8 inhibition | + | 0.8053 | 80.53% |
| CYP inhibitory promiscuity | - | 0.8077 | 80.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7316 | 73.16% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8100 | 81.00% |
| Skin irritation | - | 0.7925 | 79.25% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3686 | 36.86% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.9253 | 92.53% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8938 | 89.38% |
| Acute Oral Toxicity (c) | III | 0.5357 | 53.57% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.8175 | 81.75% |
| Thyroid receptor binding | - | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.7826 | 78.26% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | + | 0.6194 | 61.94% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6361 | 63.61% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.76% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.35% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.23% | 89.63% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.05% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.46% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.33% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.67% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.56% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.26% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.93% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.29% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.32% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.13% | 96.21% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.12% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.54% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.07% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10007465 |
| LOTUS | LTS0198345 |
| wikiData | Q75068623 |