methyl (2Z)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
| Internal ID | 809fba8c-0395-438d-a2c7-77c6fc23a534 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | methyl (2Z)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate |
| SMILES (Canonical) | COC(=O)C(=C1C(=O)C(=C(O1)O)C2=CC=CC=C2)C3=CC=CC=C3 |
| SMILES (Isomeric) | COC(=O)/C(=C\1/C(=O)C(=C(O1)O)C2=CC=CC=C2)/C3=CC=CC=C3 |
| InChI | InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,22H,1H3/b17-15- |
| InChI Key | NLQPTDHMZUGQCX-ICFOKQHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O5 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.8518 | 85.18% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6809 | 68.09% |
| P-glycoprotein inhibitior | - | 0.4676 | 46.76% |
| P-glycoprotein substrate | - | 0.9382 | 93.82% |
| CYP3A4 substrate | - | 0.5615 | 56.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.8711 | 87.11% |
| CYP2C9 inhibition | - | 0.5442 | 54.42% |
| CYP2C19 inhibition | + | 0.5999 | 59.99% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | + | 0.5517 | 55.17% |
| CYP2C8 inhibition | + | 0.5129 | 51.29% |
| CYP inhibitory promiscuity | + | 0.7275 | 72.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8482 | 84.82% |
| Carcinogenicity (trinary) | Danger | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | + | 0.6631 | 66.31% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5683 | 56.83% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7663 | 76.63% |
| Acute Oral Toxicity (c) | III | 0.5265 | 52.65% |
| Estrogen receptor binding | + | 0.8345 | 83.45% |
| Androgen receptor binding | + | 0.6464 | 64.64% |
| Thyroid receptor binding | - | 0.5427 | 54.27% |
| Glucocorticoid receptor binding | + | 0.5525 | 55.25% |
| Aromatase binding | + | 0.6872 | 68.72% |
| PPAR gamma | - | 0.5601 | 56.01% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 98.27% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.43% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.75% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.63% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
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 | 3000628 |
| LOTUS | LTS0158777 |
| wikiData | Q104667355 |