4,6-Dihydroxy-5-methoxy-7-methylphthalide
| Internal ID | d8e12165-f806-4ff3-8f90-0323f12b1cab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | 4,6-dihydroxy-5-methoxy-7-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O5/c1-4-6-5(3-15-10(6)13)8(12)9(14-2)7(4)11/h11-12H,3H2,1-2H3 |
| InChI Key | ZCHKRHAJKBXPND-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9399 | 93.99% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9038 | 90.38% |
| P-glycoprotein inhibitior | - | 0.9369 | 93.69% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.5320 | 53.20% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8286 | 82.86% |
| CYP3A4 inhibition | - | 0.6865 | 68.65% |
| CYP2C9 inhibition | - | 0.5835 | 58.35% |
| CYP2C19 inhibition | - | 0.6822 | 68.22% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | + | 0.5689 | 56.89% |
| CYP2C8 inhibition | - | 0.9202 | 92.02% |
| CYP inhibitory promiscuity | + | 0.5088 | 50.88% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9640 | 96.40% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | + | 0.9810 | 98.10% |
| Skin irritation | - | 0.7382 | 73.82% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7339 | 73.39% |
| Micronuclear | + | 0.6681 | 66.81% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7140 | 71.40% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | - | 0.5852 | 58.52% |
| Androgen receptor binding | - | 0.6134 | 61.34% |
| Thyroid receptor binding | - | 0.7218 | 72.18% |
| Glucocorticoid receptor binding | - | 0.5194 | 51.94% |
| Aromatase binding | - | 0.7382 | 73.82% |
| PPAR gamma | - | 0.6115 | 61.15% |
| Honey bee toxicity | - | 0.9500 | 95.00% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8442 | 84.42% |
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 | 97.31% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.79% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.41% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.39% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 50991408 |
| LOTUS | LTS0242790 |
| wikiData | Q105371110 |