7-hydroxy-3-propyl-6,7-dihydro-5H-1-benzofuran-4-one
| Internal ID | 6b61009a-0767-44c2-bc30-2efc848ba59a |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 7-hydroxy-3-propyl-6,7-dihydro-5H-1-benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-2-3-7-6-14-11-9(13)5-4-8(12)10(7)11/h6,9,13H,2-5H2,1H3 |
| InChI Key | YCTMFCQGOXUVDR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7288 | 72.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5665 | 56.65% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7981 | 79.81% |
| P-glycoprotein inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein substrate | - | 0.8806 | 88.06% |
| CYP3A4 substrate | - | 0.5643 | 56.43% |
| CYP2C9 substrate | + | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.7939 | 79.39% |
| CYP3A4 inhibition | - | 0.9394 | 93.94% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.5884 | 58.84% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | + | 0.5749 | 57.49% |
| CYP2C8 inhibition | - | 0.8845 | 88.45% |
| CYP inhibitory promiscuity | - | 0.8766 | 87.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5611 | 56.11% |
| Eye corrosion | - | 0.9494 | 94.94% |
| Eye irritation | - | 0.4811 | 48.11% |
| Skin irritation | - | 0.6126 | 61.26% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6698 | 66.98% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4654 | 46.54% |
| Acute Oral Toxicity (c) | III | 0.6433 | 64.33% |
| Estrogen receptor binding | - | 0.8767 | 87.67% |
| Androgen receptor binding | - | 0.5873 | 58.73% |
| Thyroid receptor binding | - | 0.7209 | 72.09% |
| Glucocorticoid receptor binding | - | 0.7968 | 79.68% |
| Aromatase binding | - | 0.9441 | 94.41% |
| PPAR gamma | - | 0.6473 | 64.73% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5932 | 59.32% |
| Fish aquatic toxicity | + | 0.6549 | 65.49% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.66% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.20% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.08% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.58% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102184538 |
| LOTUS | LTS0061912 |
| wikiData | Q105346483 |