Methyl 4-hydroxy-2-[[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
| Internal ID | 79e2deb4-8172-4596-b450-0d2bc5727bc9 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | methyl 4-hydroxy-2-[[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O8/c1-14(2)5-11-18-19(31-3)12-8-16(21(18)27)13-25(24(30)32-4)20(22(28)23(29)33-25)15-6-9-17(26)10-7-15/h5-10,12,26-28H,11,13H2,1-4H3 |
| InChI Key | QXXJLFJADXECGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O8 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 4-hydroxy-2-[[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c04d60d0-7fb9-11ee-a98a-a5074914073e.jpg "2D Structure of Methyl 4-hydroxy-2-[[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.6204 | 62.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7952 | 79.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | - | 0.3218 | 32.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | + | 0.6706 | 67.06% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.7438 | 74.38% |
| CYP2C9 inhibition | + | 0.6612 | 66.12% |
| CYP2C19 inhibition | + | 0.6869 | 68.69% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.5869 | 58.69% |
| CYP2C8 inhibition | + | 0.8055 | 80.55% |
| CYP inhibitory promiscuity | + | 0.6936 | 69.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.5404 | 54.04% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.7826 | 78.26% |
| Skin irritation | - | 0.7990 | 79.90% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6718 | 67.18% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6043 | 60.43% |
| skin sensitisation | - | 0.7927 | 79.27% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5237 | 52.37% |
| Acute Oral Toxicity (c) | III | 0.3107 | 31.07% |
| Estrogen receptor binding | + | 0.9141 | 91.41% |
| Androgen receptor binding | + | 0.7892 | 78.92% |
| Thyroid receptor binding | + | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | + | 0.8783 | 87.83% |
| Aromatase binding | + | 0.6949 | 69.49% |
| PPAR gamma | + | 0.7384 | 73.84% |
| Honey bee toxicity | - | 0.7406 | 74.06% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.68% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.68% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.58% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.43% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.77% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.43% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.19% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.65% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.82% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.54% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.11% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162947669 |
| LOTUS | LTS0011536 |
| wikiData | Q104196327 |