2,6-Dihydroxy-2-methyl-7-prop-1-enyl-1-benzofuran-3-one
| Internal ID | 0ae4b7cb-c407-478c-a3e7-0f930a6fafaf |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2,6-dihydroxy-2-methyl-7-prop-1-enyl-1-benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O4/c1-3-4-7-9(13)6-5-8-10(7)16-12(2,15)11(8)14/h3-6,13,15H,1-2H3 |
| InChI Key | GZPGDNHQINDYSK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.4900 | 49.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7075 | 70.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8242 | 82.42% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8814 | 88.14% |
| P-glycoprotein inhibitior | - | 0.9585 | 95.85% |
| P-glycoprotein substrate | - | 0.8939 | 89.39% |
| CYP3A4 substrate | - | 0.5064 | 50.64% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7168 | 71.68% |
| CYP2C9 inhibition | - | 0.7491 | 74.91% |
| CYP2C19 inhibition | - | 0.6946 | 69.46% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8083 | 80.83% |
| CYP inhibitory promiscuity | - | 0.5718 | 57.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4293 | 42.93% |
| Eye corrosion | - | 0.9327 | 93.27% |
| Eye irritation | + | 0.7260 | 72.60% |
| Skin irritation | + | 0.5935 | 59.35% |
| Skin corrosion | - | 0.8879 | 88.79% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7424 | 74.24% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.5569 | 55.69% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7003 | 70.03% |
| Acute Oral Toxicity (c) | III | 0.4175 | 41.75% |
| Estrogen receptor binding | + | 0.5774 | 57.74% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | - | 0.4874 | 48.74% |
| Glucocorticoid receptor binding | + | 0.6223 | 62.23% |
| Aromatase binding | - | 0.5289 | 52.89% |
| PPAR gamma | - | 0.5241 | 52.41% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9707 | 97.07% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.63% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.19% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.30% | 94.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.18% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.66% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.62% | 90.24% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.51% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163047841 |
| LOTUS | LTS0012145 |
| wikiData | Q104167630 |