S-3-hydroxy-4,5-diphenylfuran-2(5H)-one
| Internal ID | 373e5357-61c6-4cbc-93ce-1df545fa3a58 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | (2S)-4-hydroxy-2,3-diphenyl-2H-furan-5-one |
| SMILES (Canonical) | C1=CC=C(C=C1)C2C(=C(C(=O)O2)O)C3=CC=CC=C3 |
| SMILES (Isomeric) | C1=CC=C(C=C1)[C@H]2C(=C(C(=O)O2)O)C3=CC=CC=C3 |
| InChI | InChI=1S/C16H12O3/c17-14-13(11-7-3-1-4-8-11)15(19-16(14)18)12-9-5-2-6-10-12/h1-10,15,17H/t15-/m0/s1 |
| InChI Key | NJTYPFZEHCVTNE-HNNXBMFYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O3 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5921 | 59.21% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6547 | 65.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5360 | 53.60% |
| P-glycoprotein inhibitior | - | 0.8747 | 87.47% |
| P-glycoprotein substrate | - | 0.9860 | 98.60% |
| CYP3A4 substrate | - | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.7737 | 77.37% |
| CYP2C19 inhibition | - | 0.6433 | 64.33% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.6193 | 61.93% |
| CYP2C8 inhibition | - | 0.7607 | 76.07% |
| CYP inhibitory promiscuity | + | 0.7605 | 76.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Danger | 0.4788 | 47.88% |
| Eye corrosion | - | 0.9714 | 97.14% |
| Eye irritation | + | 0.7370 | 73.70% |
| Skin irritation | - | 0.5248 | 52.48% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7210 | 72.10% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.6003 | 60.03% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.5254 | 52.54% |
| Estrogen receptor binding | - | 0.6673 | 66.73% |
| Androgen receptor binding | + | 0.5678 | 56.78% |
| Thyroid receptor binding | + | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | - | 0.4795 | 47.95% |
| Aromatase binding | + | 0.6715 | 67.15% |
| PPAR gamma | + | 0.8293 | 82.93% |
| Honey bee toxicity | - | 0.9331 | 93.31% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.36% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.75% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146684260 |
| LOTUS | LTS0199339 |
| wikiData | Q105180313 |