8-Hydroxy-4-(2-hydroxyacetyl)-1H-2-benzopyran-1-one
| Internal ID | 41d90a95-07bc-4d0f-96b5-9f6796568c52 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 8-hydroxy-4-(2-hydroxyacetyl)isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H8O5/c12-4-9(14)7-5-16-11(15)10-6(7)2-1-3-8(10)13/h1-3,5,12-13H,4H2 |
| InChI Key | WRIZJEREXIDJCC-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C11H8O5 |
| Molecular Weight | 220.18 g/mol |
| Exact Mass | 220.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 146-04-3 |
| Lenzitin |
| 4-glycoloyl-8-hydroxy-1H-isochromen-1-one |
| 1H-2-benzopyran-1-one, 8-hydroxy-4-(hydroxyacetyl)- |
| 4-Glycolyl-8-hydroxy-isocoumarin |
| 8-hydroxy-4-(2-hydroxyacetyl)isochromen-1-one |
| BRN 1287762 |
| ISOCOUMARIN, 4-GLYCOLYL-8-HYDROXY- |
| SJ73CZU3LE |
| 5-18-04-00407 (Beilstein Handbook Reference) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9045 | 90.45% |
| Caco-2 | - | 0.5892 | 58.92% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6802 | 68.02% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9103 | 91.03% |
| P-glycoprotein inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein substrate | - | 0.9255 | 92.55% |
| CYP3A4 substrate | - | 0.5523 | 55.23% |
| CYP2C9 substrate | + | 0.6342 | 63.42% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.9121 | 91.21% |
| CYP2C9 inhibition | - | 0.7601 | 76.01% |
| CYP2C19 inhibition | - | 0.8822 | 88.22% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.8694 | 86.94% |
| CYP2C8 inhibition | - | 0.7862 | 78.62% |
| CYP inhibitory promiscuity | - | 0.8648 | 86.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | + | 0.9825 | 98.25% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9426 | 94.26% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8970 | 89.70% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | II | 0.7370 | 73.70% |
| Estrogen receptor binding | - | 0.5198 | 51.98% |
| Androgen receptor binding | + | 0.5595 | 55.95% |
| Thyroid receptor binding | - | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.7904 | 79.04% |
| Aromatase binding | + | 0.5334 | 53.34% |
| PPAR gamma | + | 0.7222 | 72.22% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6893 | 68.93% |
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 | 97.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.08% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.56% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.05% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.06% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
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 | 5324556 |
| LOTUS | LTS0198520 |
| wikiData | Q83032137 |