(5-Acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl) 3-methylbut-2-enoate
| Internal ID | 9f52af0b-22f6-4b9c-a45d-ce98f97daaab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | (5-acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl) 3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O5/c1-9(2)6-16(21)23-18-13-7-12(11(5)19)14(20)8-15(13)22-17(18)10(3)4/h6-8,17-18,20H,3H2,1-2,4-5H3 |
| InChI Key | REDXERMHTSALOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5522 | 55.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7455 | 74.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.8821 | 88.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5394 | 53.94% |
| P-glycoprotein inhibitior | - | 0.6718 | 67.18% |
| P-glycoprotein substrate | - | 0.7564 | 75.64% |
| CYP3A4 substrate | + | 0.5400 | 54.00% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.7383 | 73.83% |
| CYP2C9 inhibition | - | 0.5252 | 52.52% |
| CYP2C19 inhibition | + | 0.6569 | 65.69% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.7389 | 73.89% |
| CYP2C8 inhibition | + | 0.4609 | 46.09% |
| CYP inhibitory promiscuity | + | 0.5521 | 55.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4442 | 44.42% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | + | 0.5550 | 55.50% |
| Skin irritation | - | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6055 | 60.55% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5806 | 58.06% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6254 | 62.54% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.6221 | 62.21% |
| Androgen receptor binding | - | 0.5350 | 53.50% |
| Thyroid receptor binding | - | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | - | 0.6115 | 61.15% |
| Aromatase binding | - | 0.5063 | 50.63% |
| PPAR gamma | + | 0.5276 | 52.76% |
| Honey bee toxicity | - | 0.5867 | 58.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 97.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.25% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.28% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.98% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.74% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.13% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.70% | 95.56% |
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| PubChem | 162889883 |
| LOTUS | LTS0099522 |
| wikiData | Q105234683 |