Methyl 4-hydroxy-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
| Internal ID | 9f893187-9361-4294-aa97-5f8cab6e8d2b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 4-hydroxy-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O8/c1-23(2,30)11-10-16-12-14(4-9-18(16)26)13-24(22(29)31-3)19(20(27)21(28)32-24)15-5-7-17(25)8-6-15/h4-9,12,25-27,30H,10-11,13H2,1-3H3 |
| InChI Key | MJCHJLWNXODVGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O8 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 4-hydroxy-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8d5fbee0-82a6-11ee-a921-b5f40ba4b656.jpg "2D Structure of Methyl 4-hydroxy-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.6409 | 64.09% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7798 | 77.98% |
| OATP2B1 inhibitior | + | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | - | 0.2605 | 26.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | - | 0.4408 | 44.08% |
| P-glycoprotein substrate | - | 0.6158 | 61.58% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5387 | 53.87% |
| CYP2C19 inhibition | - | 0.5059 | 50.59% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.5350 | 53.50% |
| CYP2C8 inhibition | + | 0.8270 | 82.70% |
| CYP inhibitory promiscuity | - | 0.5917 | 59.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5579 | 55.79% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.7205 | 72.05% |
| Skin irritation | - | 0.7499 | 74.99% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5550 | 55.50% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8304 | 83.04% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | I | 0.4197 | 41.97% |
| Estrogen receptor binding | + | 0.8541 | 85.41% |
| Androgen receptor binding | + | 0.8214 | 82.14% |
| Thyroid receptor binding | + | 0.6498 | 64.98% |
| Glucocorticoid receptor binding | + | 0.7621 | 76.21% |
| Aromatase binding | + | 0.7081 | 70.81% |
| PPAR gamma | + | 0.7459 | 74.59% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.58% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.57% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.77% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.01% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.69% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.61% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.00% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.58% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.28% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.45% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.20% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.13% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.73% | 97.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.14% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74412972 |
| LOTUS | LTS0054505 |
| wikiData | Q104171747 |