5,7-Dihydroxy-6-methylphthalide
| Internal ID | 8491023d-ee87-4249-be57-02f5db76b384 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O4/c1-4-6(10)2-5-3-13-9(12)7(5)8(4)11/h2,10-11H,3H2,1H3 |
| InChI Key | KFOVHCBSJURLKO-UHFFFAOYSA-N |
| Popularity | 5 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 |
| 55483-01-7 |
| DB-295884 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | + | 0.6465 | 64.65% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9259 | 92.59% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9208 | 92.08% |
| P-glycoprotein inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein substrate | - | 0.9628 | 96.28% |
| CYP3A4 substrate | - | 0.6101 | 61.01% |
| CYP2C9 substrate | - | 0.5706 | 57.06% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.7949 | 79.49% |
| CYP2C9 inhibition | + | 0.5197 | 51.97% |
| CYP2C19 inhibition | - | 0.6993 | 69.93% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | + | 0.6756 | 67.56% |
| CYP2C8 inhibition | - | 0.9593 | 95.93% |
| CYP inhibitory promiscuity | - | 0.5084 | 50.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | + | 0.9560 | 95.60% |
| Skin irritation | - | 0.5283 | 52.83% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7409 | 74.09% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.8440 | 84.40% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.3676 | 36.76% |
| Estrogen receptor binding | - | 0.5530 | 55.30% |
| Androgen receptor binding | + | 0.6961 | 69.61% |
| Thyroid receptor binding | - | 0.7792 | 77.92% |
| Glucocorticoid receptor binding | - | 0.7061 | 70.61% |
| Aromatase binding | - | 0.7426 | 74.26% |
| PPAR gamma | - | 0.5832 | 58.32% |
| Honey bee toxicity | - | 0.9723 | 97.23% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9015 | 90.15% |
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 | 98.00% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.81% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 91.16% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.74% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.55% | 96.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.22% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.52% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13963319 |
| LOTUS | LTS0212858 |
| wikiData | Q105140501 |