4,5-Dihydroxy-7-methylphthalide
| Internal ID | 84a1ca7f-bc83-47f3-9e54-92605577133e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4,5-dihydroxy-7-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O4/c1-4-2-6(10)8(11)5-3-13-9(12)7(4)5/h2,10-11H,3H2,1H3 |
| InChI Key | JDIMLJKRRSXPAQ-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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.6138 | 61.38% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7738 | 77.38% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9472 | 94.72% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.9696 | 96.96% |
| CYP3A4 substrate | - | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.9263 | 92.63% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | - | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | + | 0.7421 | 74.21% |
| CYP2C8 inhibition | - | 0.9131 | 91.31% |
| CYP inhibitory promiscuity | - | 0.8125 | 81.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5374 | 53.74% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | + | 0.9781 | 97.81% |
| Skin irritation | - | 0.6037 | 60.37% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8085 | 80.85% |
| Micronuclear | + | 0.6781 | 67.81% |
| Hepatotoxicity | + | 0.8573 | 85.73% |
| skin sensitisation | - | 0.7208 | 72.08% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5224 | 52.24% |
| Acute Oral Toxicity (c) | III | 0.4748 | 47.48% |
| Estrogen receptor binding | - | 0.5920 | 59.20% |
| Androgen receptor binding | + | 0.6524 | 65.24% |
| Thyroid receptor binding | - | 0.8604 | 86.04% |
| Glucocorticoid receptor binding | - | 0.6512 | 65.12% |
| Aromatase binding | - | 0.7920 | 79.20% |
| PPAR gamma | - | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.9850 | 98.50% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9256 | 92.56% |
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 | 98.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.93% | 93.40% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 91.90% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.20% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.46% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.68% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.78% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146681456 |
| LOTUS | LTS0110692 |
| wikiData | Q105125507 |