3-benzyl-2-hydroxy-4-(4-hydroxyphenyl)-2H-uran-5-one
| Internal ID | b74a52ba-0c25-4ce6-abf8-daa19379dcdd |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2S)-3-benzyl-2-hydroxy-4-(4-hydroxyphenyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O4/c18-13-8-6-12(7-9-13)15-14(16(19)21-17(15)20)10-11-4-2-1-3-5-11/h1-9,16,18-19H,10H2/t16-/m0/s1 |
| InChI Key | GKALINVEANUEGZ-INIZCTEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O4 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.4917 | 49.17% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | - | 0.7253 | 72.53% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5687 | 56.87% |
| P-glycoprotein inhibitior | - | 0.7752 | 77.52% |
| P-glycoprotein substrate | - | 0.9453 | 94.53% |
| CYP3A4 substrate | - | 0.5586 | 55.86% |
| CYP2C9 substrate | + | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7481 | 74.81% |
| CYP2C9 inhibition | + | 0.6617 | 66.17% |
| CYP2C19 inhibition | + | 0.6061 | 60.61% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.6007 | 60.07% |
| CYP2C8 inhibition | + | 0.6016 | 60.16% |
| CYP inhibitory promiscuity | + | 0.9007 | 90.07% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Danger | 0.4752 | 47.52% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | + | 0.6769 | 67.69% |
| Skin irritation | - | 0.6424 | 64.24% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8110 | 81.10% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6620 | 66.20% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.5736 | 57.36% |
| Estrogen receptor binding | + | 0.7768 | 77.68% |
| Androgen receptor binding | + | 0.8216 | 82.16% |
| Thyroid receptor binding | + | 0.5467 | 54.67% |
| Glucocorticoid receptor binding | + | 0.8436 | 84.36% |
| Aromatase binding | + | 0.6253 | 62.53% |
| PPAR gamma | + | 0.8561 | 85.61% |
| Honey bee toxicity | - | 0.8361 | 83.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 96.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.99% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.05% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.02% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.06% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.83% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162929642 |
| LOTUS | LTS0087389 |
| wikiData | Q105009733 |