Eutypoid E
| Internal ID | 59d81425-eab2-478d-9a9f-3c77cb742155 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 4-(3,5-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O6/c18-12-5-10(6-13(19)7-12)16-11(8-23-17(16)22)3-9-1-2-14(20)15(21)4-9/h1-2,4-7,18-21H,3,8H2 |
| InChI Key | BMROQCPWMNUZGZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL1669588 |
| CHEBI:70167 |
| DTXSID401148718 |
| BDBM50335916 |
| Q27138509 |
| 4-(3,4-dihydroxybenzyl)-3-(3,5-dihydroxyphenyl)furan-2(5H)-one |
| 2(5H)-Furanone, 3-(3,5-dihydroxyphenyl)-4-[(3,4-dihydroxyphenyl)methyl]- |
| 1260669-26-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8706 | 87.06% |
| Caco-2 | + | 0.5470 | 54.70% |
| Blood Brain Barrier | - | 0.5322 | 53.22% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7433 | 74.33% |
| OATP2B1 inhibitior | + | 0.5631 | 56.31% |
| OATP1B1 inhibitior | + | 0.9582 | 95.82% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7493 | 74.93% |
| P-glycoprotein inhibitior | - | 0.8774 | 87.74% |
| P-glycoprotein substrate | - | 0.8803 | 88.03% |
| CYP3A4 substrate | - | 0.5403 | 54.03% |
| CYP2C9 substrate | + | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.7272 | 72.72% |
| CYP2C9 inhibition | + | 0.6636 | 66.36% |
| CYP2C19 inhibition | - | 0.5720 | 57.20% |
| CYP2D6 inhibition | - | 0.8613 | 86.13% |
| CYP1A2 inhibition | + | 0.6606 | 66.06% |
| CYP2C8 inhibition | - | 0.6490 | 64.90% |
| CYP inhibitory promiscuity | + | 0.8938 | 89.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.8719 | 87.19% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8134 | 81.34% |
| Micronuclear | + | 0.7807 | 78.07% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6982 | 69.82% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.5136 | 51.36% |
| Estrogen receptor binding | + | 0.8994 | 89.94% |
| Androgen receptor binding | + | 0.8592 | 85.92% |
| Thyroid receptor binding | + | 0.5161 | 51.61% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | + | 0.5874 | 58.74% |
| PPAR gamma | + | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.8310 | 83.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 98.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.37% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.38% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.11% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.38% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.32% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.06% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.42% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.35% | 96.12% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
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 | 50993752 |
| LOTUS | LTS0211480 |
| wikiData | Q27138509 |