7-hydroxy-5,6-dimethoxy-3-(3-oxohexyl)-3H-2-benzofuran-1-one
| Internal ID | ec799990-296c-4d88-a99f-f638565a26ae |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 7-hydroxy-5,6-dimethoxy-3-(3-oxohexyl)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O6/c1-4-5-9(17)6-7-11-10-8-12(20-2)15(21-3)14(18)13(10)16(19)22-11/h8,11,18H,4-7H2,1-3H3 |
| InChI Key | ZMZJTAURJHTVMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.8071 | 80.71% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6877 | 68.77% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.8747 | 87.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5883 | 58.83% |
| P-glycoprotein inhibitior | - | 0.8892 | 88.92% |
| P-glycoprotein substrate | - | 0.8085 | 80.85% |
| CYP3A4 substrate | + | 0.5729 | 57.29% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8367 | 83.67% |
| CYP3A4 inhibition | - | 0.7549 | 75.49% |
| CYP2C9 inhibition | - | 0.7688 | 76.88% |
| CYP2C19 inhibition | + | 0.5265 | 52.65% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | + | 0.6981 | 69.81% |
| CYP2C8 inhibition | + | 0.7878 | 78.78% |
| CYP inhibitory promiscuity | - | 0.8410 | 84.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8164 | 81.64% |
| Skin irritation | - | 0.8391 | 83.91% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4913 | 49.13% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8175 | 81.75% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8680 | 86.80% |
| Acute Oral Toxicity (c) | III | 0.4141 | 41.41% |
| Estrogen receptor binding | + | 0.5810 | 58.10% |
| Androgen receptor binding | - | 0.6207 | 62.07% |
| Thyroid receptor binding | + | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | + | 0.7298 | 72.98% |
| Aromatase binding | - | 0.6865 | 68.65% |
| PPAR gamma | + | 0.6421 | 64.21% |
| Honey bee toxicity | - | 0.9276 | 92.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 99.04% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.61% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.46% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.43% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.77% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75597907 |
| LOTUS | LTS0096759 |
| wikiData | Q104202591 |