4,6-Dihydroxy-5-methyl-2-benzofuran-1(3H)-one
| Internal ID | 5798ece2-a7c5-4be4-a038-a1c8877b6570 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 4,6-dihydroxy-5-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O4/c1-4-7(10)2-5-6(8(4)11)3-13-9(5)12/h2,10-11H,3H2,1H3 |
| InChI Key | QJBPRJDMIUSGLF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H8O4 |
| Molecular Weight | 180.16 g/mol |
| Exact Mass | 180.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 52231-37-5 |
| 4,6-Dihydroxy-5-methyl-2-benzofuran-1(3H)-one |
| DTXSID80564438 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.5292 | 52.92% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7368 | 73.68% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein substrate | - | 0.9669 | 96.69% |
| CYP3A4 substrate | - | 0.5865 | 58.65% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.8552 | 85.52% |
| CYP2C9 inhibition | - | 0.7460 | 74.60% |
| CYP2C19 inhibition | - | 0.7930 | 79.30% |
| CYP2D6 inhibition | - | 0.9735 | 97.35% |
| CYP1A2 inhibition | + | 0.6607 | 66.07% |
| CYP2C8 inhibition | - | 0.9406 | 94.06% |
| CYP inhibitory promiscuity | - | 0.6535 | 65.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9659 | 96.59% |
| Eye irritation | + | 0.8780 | 87.80% |
| Skin irritation | - | 0.5735 | 57.35% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8093 | 80.93% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7823 | 78.23% |
| skin sensitisation | - | 0.6518 | 65.18% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.5694 | 56.94% |
| Estrogen receptor binding | - | 0.5495 | 54.95% |
| Androgen receptor binding | + | 0.5923 | 59.23% |
| Thyroid receptor binding | - | 0.7654 | 76.54% |
| Glucocorticoid receptor binding | - | 0.6168 | 61.68% |
| Aromatase binding | - | 0.7757 | 77.57% |
| PPAR gamma | - | 0.6395 | 63.95% |
| Honey bee toxicity | - | 0.9673 | 96.73% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9128 | 91.28% |
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 | 96.08% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.02% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 89.58% | 98.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.79% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.68% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.10% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.34% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
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 | 14824644 |
| LOTUS | LTS0267415 |
| wikiData | Q77567179 |