Methyl 4-hydroxy-2-[[4-hydroxy-3-methoxy-5-(2-oxopropyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxofuran-2-carboxylate
| Internal ID | 10a45a47-e3b1-4eb7-b21b-beca113bb395 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | methyl 4-hydroxy-2-[[4-hydroxy-3-methoxy-5-(2-oxopropyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24O9/c1-13(25)9-16-10-14(11-18(31-3)20(16)26)12-24(23(29)32-4)19(21(27)22(28)33-24)15-5-7-17(30-2)8-6-15/h5-8,10-11,26-27H,9,12H2,1-4H3 |
| InChI Key | IPHUPBUWTJTXKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O9 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 4-hydroxy-2-[[4-hydroxy-3-methoxy-5-(2-oxopropyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/0cee9e20-8262-11ee-b7bf-57ee4b0940d9.jpg "2D Structure of Methyl 4-hydroxy-2-[[4-hydroxy-3-methoxy-5-(2-oxopropyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | - | 0.6163 | 61.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7719 | 77.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | - | 0.2884 | 28.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | + | 0.7543 | 75.43% |
| P-glycoprotein substrate | - | 0.6145 | 61.45% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.7296 | 72.96% |
| CYP2C9 inhibition | + | 0.5418 | 54.18% |
| CYP2C19 inhibition | + | 0.5700 | 57.00% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.6493 | 64.93% |
| CYP2C8 inhibition | + | 0.8173 | 81.73% |
| CYP inhibitory promiscuity | + | 0.6508 | 65.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9271 | 92.71% |
| Carcinogenicity (trinary) | Non-required | 0.4679 | 46.79% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8698 | 86.98% |
| Skin irritation | - | 0.8090 | 80.90% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5730 | 57.30% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6552 | 65.52% |
| Acute Oral Toxicity (c) | I | 0.3445 | 34.45% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | + | 0.8635 | 86.35% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.66% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.46% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.55% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.24% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.94% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.63% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.19% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.04% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.22% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL4531 | P17931 | Galectin-3 | 82.34% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.56% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.76% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063641 |
| LOTUS | LTS0172076 |
| wikiData | Q104168989 |