Eutypoid D
| Internal ID | 6c2d834c-cfe3-4945-b5c4-9aa280728a87 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 4-(3,5-dihydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-2H-furan-5-one |
| SMILES (Canonical) | C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C17H14O5/c18-13-3-1-10(2-4-13)5-12-9-22-17(21)16(12)11-6-14(19)8-15(20)7-11/h1-4,6-8,18-20H,5,9H2 |
| InChI Key | QHJKSEDOBYAWIB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O5 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL1669587 |
| CHEBI:70166 |
| DTXSID201160291 |
| BDBM50335915 |
| Q27138508 |
| 3-(3,5-dihydroxyphenyl)-4-(4-hydroxybenzyl)furan-2(5H)-one |
| 2(5H)-Furanone, 3-(3,5-dihydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]- |
| 1260669-25-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.7113 | 71.13% |
| Blood Brain Barrier | - | 0.5822 | 58.22% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7763 | 77.63% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.8360 | 83.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6027 | 60.27% |
| P-glycoprotein inhibitior | - | 0.8715 | 87.15% |
| P-glycoprotein substrate | - | 0.8301 | 83.01% |
| CYP3A4 substrate | - | 0.5535 | 55.35% |
| CYP2C9 substrate | + | 0.5761 | 57.61% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | + | 0.5557 | 55.57% |
| CYP2C19 inhibition | + | 0.5256 | 52.56% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | + | 0.6435 | 64.35% |
| CYP2C8 inhibition | - | 0.5590 | 55.90% |
| CYP inhibitory promiscuity | + | 0.9389 | 93.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5007 | 50.07% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.9098 | 90.98% |
| Skin irritation | - | 0.6794 | 67.94% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8268 | 82.68% |
| Micronuclear | + | 0.7374 | 73.74% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7254 | 72.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.8721 | 87.21% |
| Androgen receptor binding | + | 0.8586 | 85.86% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.6919 | 69.19% |
| PPAR gamma | + | 0.8205 | 82.05% |
| Honey bee toxicity | - | 0.8881 | 88.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.94% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.83% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.98% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.78% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.44% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.42% | 93.40% |
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 | 50993751 |
| LOTUS | LTS0037752 |
| wikiData | Q27138508 |