(2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetic acid
| Internal ID | e7f29e82-8e99-4e4b-b264-59ba1c7a3537 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O5/c19-15-13(11-7-3-1-4-8-11)18(22)23-16(15)14(17(20)21)12-9-5-2-6-10-12/h1-10,22H,(H,20,21)/b16-14+ |
| InChI Key | WFZQEWXZFDGFEP-JQIJEIRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O5 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | + | 0.5074 | 50.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7452 | 74.52% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.8959 | 89.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6193 | 61.93% |
| P-glycoprotein inhibitior | - | 0.7815 | 78.15% |
| P-glycoprotein substrate | - | 0.9784 | 97.84% |
| CYP3A4 substrate | - | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.9034 | 90.34% |
| CYP2C9 inhibition | - | 0.5657 | 56.57% |
| CYP2C19 inhibition | - | 0.6637 | 66.37% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.6486 | 64.86% |
| CYP2C8 inhibition | + | 0.4518 | 45.18% |
| CYP inhibitory promiscuity | + | 0.6113 | 61.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8771 | 87.71% |
| Carcinogenicity (trinary) | Danger | 0.4621 | 46.21% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | + | 0.9683 | 96.83% |
| Skin irritation | - | 0.6550 | 65.50% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8587 | 85.87% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.7795 | 77.95% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6244 | 62.44% |
| Acute Oral Toxicity (c) | III | 0.4488 | 44.88% |
| Estrogen receptor binding | + | 0.5970 | 59.70% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | - | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | - | 0.5537 | 55.37% |
| Aromatase binding | + | 0.6362 | 63.62% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.9281 | 92.81% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.63% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.06% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.96% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.83% | 81.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.64% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.36% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.18% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.03% | 89.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3035166 |
| LOTUS | LTS0196448 |
| wikiData | Q1500226 |