methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
| Internal ID | b15bd7f4-30a7-4a4e-8734-9a9bfd73c2d7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24O6/c1-15(2)9-11-18-13-16(10-12-19(18)25)14-24(23(28)29-3)20(21(26)22(27)30-24)17-7-5-4-6-8-17/h4-10,12-13,25-26H,11,14H2,1-3H3/t24-/m1/s1 |
| InChI Key | RJSPVDFWIJXQRW-XMMPIXPASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H24O6 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bb0ab070-7f17-11ee-898d-ff12ee104904.jpg "2D Structure of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.6286 | 62.86% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7952 | 79.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | - | 0.3218 | 32.18% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9366 | 93.66% |
| P-glycoprotein inhibitior | + | 0.5874 | 58.74% |
| P-glycoprotein substrate | - | 0.7421 | 74.21% |
| CYP3A4 substrate | + | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| 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 | + | 0.6211 | 62.11% |
| CYP inhibitory promiscuity | + | 0.6936 | 69.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.5404 | 54.04% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8033 | 80.33% |
| Skin irritation | - | 0.7990 | 79.90% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6618 | 66.18% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5401 | 54.01% |
| skin sensitisation | - | 0.7927 | 79.27% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4525 | 45.25% |
| Acute Oral Toxicity (c) | III | 0.3107 | 31.07% |
| Estrogen receptor binding | + | 0.8475 | 84.75% |
| Androgen receptor binding | + | 0.7796 | 77.96% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.8733 | 87.33% |
| Aromatase binding | + | 0.5996 | 59.96% |
| PPAR gamma | + | 0.8120 | 81.20% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.69% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.27% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.22% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.80% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.04% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.97% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.46% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.19% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.39% | 90.20% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.09% | 95.17% |
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 | 139583377 |
| LOTUS | LTS0021379 |
| wikiData | Q75059749 |