5-Hydroxy-7-methoxy-6-methyl-3H-2-benzofuran-1-one
| Internal ID | a0a0dd02-4209-4b4c-aca1-0e50b6e06d37 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 5-hydroxy-7-methoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C=C2COC(=O)C2=C1OC)O |
| SMILES (Isomeric) | CC1=C(C=C2COC(=O)C2=C1OC)O |
| InChI | InChI=1S/C10H10O4/c1-5-7(11)3-6-4-14-10(12)8(6)9(5)13-2/h3,11H,4H2,1-2H3 |
| InChI Key | SEBRJTCSPHILIQ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 17811-38-0 |
| SCHEMBL23484266 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.7011 | 70.11% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7235 | 72.35% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein substrate | - | 0.9658 | 96.58% |
| CYP3A4 substrate | - | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.7551 | 75.51% |
| CYP2C9 inhibition | + | 0.7627 | 76.27% |
| CYP2C19 inhibition | + | 0.5606 | 56.06% |
| CYP2D6 inhibition | - | 0.8507 | 85.07% |
| CYP1A2 inhibition | + | 0.7895 | 78.95% |
| CYP2C8 inhibition | - | 0.9045 | 90.45% |
| CYP inhibitory promiscuity | + | 0.5179 | 51.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5864 | 58.64% |
| Eye corrosion | - | 0.9349 | 93.49% |
| Eye irritation | + | 0.9806 | 98.06% |
| Skin irritation | - | 0.7032 | 70.32% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7168 | 71.68% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.6815 | 68.15% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5703 | 57.03% |
| Acute Oral Toxicity (c) | II | 0.4650 | 46.50% |
| Estrogen receptor binding | - | 0.5817 | 58.17% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7784 | 77.84% |
| Glucocorticoid receptor binding | - | 0.7735 | 77.35% |
| Aromatase binding | - | 0.7145 | 71.45% |
| PPAR gamma | - | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.9534 | 95.34% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8854 | 88.54% |
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 | 97.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.67% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 89.32% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.93% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.73% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.31% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.66% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.17% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.28% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.94% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.44% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.09% | 99.17% |
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 | 11600840 |
| LOTUS | LTS0236976 |
| wikiData | Q105251005 |