5,7-Dihydroxy-4-Methylphthalide
| Internal ID | de841fd0-df0e-48a8-8125-67c6c5c20b96 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-4-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3 |
| InChI Key | GXYQICKPCCBIIX-UHFFFAOYSA-N |
| Popularity | 14 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 | 1.60 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 5,7-Dihydroxy-4-methylisobenzofuran-1(3H)-one |
| 5,7-dihydroxy-4-methyl-3H-2-benzofuran-1-one |
| 5,7-Dihydroxy-4-methyl-1(3H)-isobenzofuranone |
| 1(3H)-Isobenzofuranone, 5,7-dihydroxy-4-methyl- |
| Phthalide, 5,7-dihydroxy-4-methyl- |
| 4-Methyl-5,7-dihydroxyisobenzofuran-1(3H)-one |
| EH1U60N12M |
| UNII-EH1U60N12M |
| CHEBI:68194 |
| DTXSID60561066 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.5466 | 54.66% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9580 | 95.80% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9445 | 94.45% |
| P-glycoprotein inhibitior | - | 0.9652 | 96.52% |
| P-glycoprotein substrate | - | 0.9686 | 96.86% |
| CYP3A4 substrate | - | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.5706 | 57.06% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.7928 | 79.28% |
| CYP2C9 inhibition | - | 0.5648 | 56.48% |
| CYP2C19 inhibition | - | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.6939 | 69.39% |
| CYP2C8 inhibition | - | 0.9654 | 96.54% |
| CYP inhibitory promiscuity | - | 0.5602 | 56.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6603 | 66.03% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | + | 0.9783 | 97.83% |
| Skin irritation | + | 0.4905 | 49.05% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7606 | 76.06% |
| Micronuclear | + | 0.5574 | 55.74% |
| Hepatotoxicity | + | 0.8889 | 88.89% |
| skin sensitisation | - | 0.7311 | 73.11% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5417 | 54.17% |
| Acute Oral Toxicity (c) | III | 0.4017 | 40.17% |
| Estrogen receptor binding | - | 0.6233 | 62.33% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | - | 0.8094 | 80.94% |
| Glucocorticoid receptor binding | - | 0.8313 | 83.13% |
| Aromatase binding | - | 0.7536 | 75.36% |
| PPAR gamma | - | 0.6460 | 64.60% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 | 96.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.14% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.62% | 98.95% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.07% | 98.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.96% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.33% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.94% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.01% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.53% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.66% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.08% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14503052 |
| LOTUS | LTS0095987 |
| wikiData | Q27136687 |