(E)-5,8-dihydroxy-3-(1-pentenyl)isocoumarin
| Internal ID | 90f13d6f-c5cc-42ab-9d01-623ddcbe921b |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 5,8-dihydroxy-3-[(E)-pent-1-enyl]isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O4/c1-2-3-4-5-9-8-10-11(15)6-7-12(16)13(10)14(17)18-9/h4-8,15-16H,2-3H2,1H3/b5-4+ |
| InChI Key | IGZDEFGSVLJTJQ-SNAWJCMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14O4 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (e)-5,8-dihydroxy-3-(1-pentenyl)isocoumarin |
| 5,8-dihydroxy-3-[(E)-pent-1-enyl]isochromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | + | 0.4915 | 49.15% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.7138 | 71.38% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9727 | 97.27% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8072 | 80.72% |
| P-glycoprotein inhibitior | - | 0.8325 | 83.25% |
| P-glycoprotein substrate | - | 0.7955 | 79.55% |
| CYP3A4 substrate | - | 0.5693 | 56.93% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | + | 0.6270 | 62.70% |
| CYP2C9 inhibition | - | 0.6001 | 60.01% |
| CYP2C19 inhibition | - | 0.5208 | 52.08% |
| CYP2D6 inhibition | - | 0.9087 | 90.87% |
| CYP1A2 inhibition | + | 0.6246 | 62.46% |
| CYP2C8 inhibition | - | 0.7831 | 78.31% |
| CYP inhibitory promiscuity | + | 0.5462 | 54.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4738 | 47.38% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | + | 0.6176 | 61.76% |
| Skin irritation | - | 0.6696 | 66.96% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7142 | 71.42% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| skin sensitisation | - | 0.7760 | 77.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.6757 | 67.57% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.8600 | 86.00% |
| Thyroid receptor binding | + | 0.5581 | 55.81% |
| Glucocorticoid receptor binding | + | 0.9326 | 93.26% |
| Aromatase binding | + | 0.8137 | 81.37% |
| PPAR gamma | + | 0.8977 | 89.77% |
| Honey bee toxicity | - | 0.9617 | 96.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.92% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.24% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.52% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.20% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.26% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12132830 |
| LOTUS | LTS0054578 |
| wikiData | Q77386807 |