5,7-dihydroxy-6-(3-methylbut-2-enyl)isobenzofuran-1(3H)-one
| Internal ID | ef43bc76-f8ae-4035-8832-4eb57203a490 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O4/c1-7(2)3-4-9-10(14)5-8-6-17-13(16)11(8)12(9)15/h3,5,14-15H,4,6H2,1-2H3 |
| InChI Key | OBCQCAJREYSTRK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5807 | 58.07% |
| Blood Brain Barrier | + | 0.5678 | 56.78% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7523 | 75.23% |
| P-glycoprotein inhibitior | - | 0.8901 | 89.01% |
| P-glycoprotein substrate | - | 0.9066 | 90.66% |
| CYP3A4 substrate | - | 0.5607 | 56.07% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.7078 | 70.78% |
| CYP2C9 inhibition | + | 0.6926 | 69.26% |
| CYP2C19 inhibition | + | 0.6810 | 68.10% |
| CYP2D6 inhibition | - | 0.7431 | 74.31% |
| CYP1A2 inhibition | + | 0.8803 | 88.03% |
| CYP2C8 inhibition | - | 0.9256 | 92.56% |
| CYP inhibitory promiscuity | + | 0.8506 | 85.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6825 | 68.25% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | + | 0.9399 | 93.99% |
| Skin irritation | - | 0.6889 | 68.89% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5263 | 52.63% |
| Micronuclear | - | 0.5826 | 58.26% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6257 | 62.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.4328 | 43.28% |
| Estrogen receptor binding | + | 0.7362 | 73.62% |
| Androgen receptor binding | + | 0.6521 | 65.21% |
| Thyroid receptor binding | - | 0.7400 | 74.00% |
| Glucocorticoid receptor binding | + | 0.6516 | 65.16% |
| Aromatase binding | - | 0.4906 | 49.06% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.9310 | 93.10% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 99.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.23% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.52% | 94.73% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 92.52% | 98.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.27% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.87% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.23% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91310781 |
| LOTUS | LTS0038620 |
| wikiData | Q77383402 |