(2S)-2-ethyl-4-(4-methylphenyl)-2H-furan-5-one
| Internal ID | 771c4eb1-02b3-490d-8c46-93da300ed571 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | (2S)-2-ethyl-4-(4-methylphenyl)-2H-furan-5-one |
| SMILES (Canonical) | CCC1C=C(C(=O)O1)C2=CC=C(C=C2)C |
| SMILES (Isomeric) | CC[C@H]1C=C(C(=O)O1)C2=CC=C(C=C2)C |
| InChI | InChI=1S/C13H14O2/c1-3-11-8-12(13(14)15-11)10-6-4-9(2)5-7-10/h4-8,11H,3H2,1-2H3/t11-/m0/s1 |
| InChI Key | RFBPKMXSXRYFDL-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O2 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2-ethyl-4-(4-methylphenyl)-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9058 | 90.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7255 | 72.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5605 | 56.05% |
| P-glycoprotein inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein substrate | - | 0.9679 | 96.79% |
| CYP3A4 substrate | - | 0.6052 | 60.52% |
| CYP2C9 substrate | + | 0.5937 | 59.37% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.8996 | 89.96% |
| CYP2C9 inhibition | - | 0.7722 | 77.22% |
| CYP2C19 inhibition | + | 0.5729 | 57.29% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.6505 | 65.05% |
| CYP2C8 inhibition | - | 0.8205 | 82.05% |
| CYP inhibitory promiscuity | + | 0.8595 | 85.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4212 | 42.12% |
| Eye corrosion | - | 0.9145 | 91.45% |
| Eye irritation | + | 0.8236 | 82.36% |
| Skin irritation | - | 0.5590 | 55.90% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4731 | 47.31% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.8211 | 82.11% |
| skin sensitisation | + | 0.8089 | 80.89% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5204 | 52.04% |
| Acute Oral Toxicity (c) | III | 0.7893 | 78.93% |
| Estrogen receptor binding | + | 0.7205 | 72.05% |
| Androgen receptor binding | - | 0.5385 | 53.85% |
| Thyroid receptor binding | - | 0.6985 | 69.85% |
| Glucocorticoid receptor binding | - | 0.9108 | 91.08% |
| Aromatase binding | + | 0.5348 | 53.48% |
| PPAR gamma | - | 0.6148 | 61.48% |
| Honey bee toxicity | - | 0.9304 | 93.04% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9428 | 94.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.58% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.12% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.71% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.30% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.13% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11344698 |
| LOTUS | LTS0183733 |
| wikiData | Q105235273 |