5,7-Dihydroxy-4,6-dimethyl-1(3H)-isobenzofuranone
| Internal ID | b4b88a0a-5afd-470f-9714-b88088ca3779 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-4,6-dimethyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C(=C1O)C)O |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C(=C1O)C)O |
| InChI | InChI=1S/C10H10O4/c1-4-6-3-14-10(13)7(6)9(12)5(2)8(4)11/h11-12H,3H2,1-2H3 |
| InChI Key | OXMQYBQLAILBAF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 5,7-dihydroxy-4,6-dimethylphthalide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.6060 | 60.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6706 | 67.06% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9203 | 92.03% |
| P-glycoprotein inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein substrate | - | 0.9800 | 98.00% |
| CYP3A4 substrate | - | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 0.5706 | 57.06% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.7037 | 70.37% |
| CYP2C9 inhibition | - | 0.5447 | 54.47% |
| CYP2C19 inhibition | - | 0.6844 | 68.44% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | + | 0.7177 | 71.77% |
| CYP2C8 inhibition | - | 0.9567 | 95.67% |
| CYP inhibitory promiscuity | - | 0.5307 | 53.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6963 | 69.63% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | + | 0.9491 | 94.91% |
| Skin irritation | - | 0.5907 | 59.07% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7587 | 75.87% |
| Micronuclear | + | 0.5374 | 53.74% |
| Hepatotoxicity | + | 0.7034 | 70.34% |
| skin sensitisation | - | 0.7296 | 72.96% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5224 | 52.24% |
| Acute Oral Toxicity (c) | III | 0.4146 | 41.46% |
| Estrogen receptor binding | - | 0.6236 | 62.36% |
| Androgen receptor binding | + | 0.5649 | 56.49% |
| Thyroid receptor binding | - | 0.7259 | 72.59% |
| Glucocorticoid receptor binding | - | 0.7095 | 70.95% |
| Aromatase binding | - | 0.7320 | 73.20% |
| PPAR gamma | - | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 97.44% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.24% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.37% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.43% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86136221 |
| LOTUS | LTS0008202 |
| wikiData | Q105202784 |