5,7-dihydroxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
| Internal ID | 3ae32f29-823e-4617-b7ff-271169dd5cfd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-5-9(12)7(3-15-2)6-4-16-11(14)8(6)10(5)13/h12-13H,3-4H2,1-2H3 |
| InChI Key | PNKVYPMEXQYKSB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9227 | 92.27% |
| Caco-2 | + | 0.5309 | 53.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.8559 | 85.59% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8669 | 86.69% |
| P-glycoprotein inhibitior | - | 0.9106 | 91.06% |
| P-glycoprotein substrate | - | 0.9548 | 95.48% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5660 | 56.60% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | + | 0.5116 | 51.16% |
| CYP2C9 inhibition | - | 0.5690 | 56.90% |
| CYP2C19 inhibition | - | 0.5797 | 57.97% |
| CYP2D6 inhibition | - | 0.8540 | 85.40% |
| CYP1A2 inhibition | - | 0.5143 | 51.43% |
| CYP2C8 inhibition | - | 0.8465 | 84.65% |
| CYP inhibitory promiscuity | + | 0.5816 | 58.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5997 | 59.97% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | + | 0.9135 | 91.35% |
| Skin irritation | - | 0.8285 | 82.85% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7330 | 73.30% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.6951 | 69.51% |
| skin sensitisation | - | 0.7569 | 75.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | III | 0.5066 | 50.66% |
| Estrogen receptor binding | - | 0.5115 | 51.15% |
| Androgen receptor binding | + | 0.6096 | 60.96% |
| Thyroid receptor binding | - | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6868 | 68.68% |
| PPAR gamma | - | 0.5247 | 52.47% |
| Honey bee toxicity | - | 0.9449 | 94.49% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9603 | 96.03% |
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 | 95.47% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 93.79% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.00% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.09% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.88% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.69% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.30% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86136225 |
| LOTUS | LTS0231749 |
| wikiData | Q105212021 |