6-(2-Hydroxyethyl)-5,7-dimethylisobenzofuran-1(3H)-one
| Internal ID | 8e25bc8e-4756-48bc-8a68-82098d31a361 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 6-(2-hydroxyethyl)-5,7-dimethyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-7-5-9-6-15-12(14)11(9)8(2)10(7)3-4-13/h5,13H,3-4,6H2,1-2H3 |
| InChI Key | HBPMCWYUOMPOKT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6-(2-Hydroxyethyl)-5,7-dimethylisobenzofuran-1(3H)-one |
| Trisnorbrodolide |
| starbld0010956 |
| MFCD28336729 |
| SY286333 |
| E86362 |
| 6-(2-hydroxyethyl)-5,7-dimethyl-3H-2-benzofuran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8649 | 86.49% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5830 | 58.30% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7305 | 73.05% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.8791 | 87.91% |
| CYP3A4 substrate | - | 0.5993 | 59.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.9069 | 90.69% |
| CYP2C9 inhibition | - | 0.9025 | 90.25% |
| CYP2C19 inhibition | - | 0.7839 | 78.39% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.5804 | 58.04% |
| CYP2C8 inhibition | - | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6769 | 67.69% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | + | 0.9053 | 90.53% |
| Skin irritation | - | 0.6556 | 65.56% |
| Skin corrosion | - | 0.9073 | 90.73% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7732 | 77.32% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6942 | 69.42% |
| skin sensitisation | - | 0.6932 | 69.32% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4907 | 49.07% |
| Acute Oral Toxicity (c) | III | 0.6611 | 66.11% |
| Estrogen receptor binding | - | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.6420 | 64.20% |
| Thyroid receptor binding | - | 0.7184 | 71.84% |
| Glucocorticoid receptor binding | - | 0.6342 | 63.42% |
| Aromatase binding | - | 0.8155 | 81.55% |
| PPAR gamma | - | 0.7370 | 73.70% |
| Honey bee toxicity | - | 0.9678 | 96.78% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6980 | 69.80% |
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 | 94.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.83% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.60% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.18% | 94.00% |
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 | 101415330 |
| LOTUS | LTS0091532 |
| wikiData | Q105025428 |