4-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one
| Internal ID | 01585c1e-65a3-4d8d-9a5b-45e9f65a77fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-8-13-4-5-16(14(8)20,15(21)22-13)7-12(19)10-6-9(17)2-3-11(10)18/h2-3,6,13-14,17-18,20H,1,4-5,7H2 |
| InChI Key | NKSKUMZWMJJCOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-2-25-dihydroxyphenyl-2-oxoethyl-5-hydroxy-6-methylidene-2-oxabicyclo222octan-3-one.jpg "2D Structure of 4-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-6-methylidene-2-oxabicyclo[2.2.2]octan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8909 | 89.09% |
| Caco-2 | - | 0.7728 | 77.28% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8796 | 87.96% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7319 | 73.19% |
| BSEP inhibitior | - | 0.8642 | 86.42% |
| P-glycoprotein inhibitior | - | 0.9035 | 90.35% |
| P-glycoprotein substrate | - | 0.7973 | 79.73% |
| CYP3A4 substrate | + | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.7099 | 70.99% |
| CYP2C9 inhibition | + | 0.5427 | 54.27% |
| CYP2C19 inhibition | + | 0.5161 | 51.61% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.7858 | 78.58% |
| CYP2C8 inhibition | + | 0.4496 | 44.96% |
| CYP inhibitory promiscuity | - | 0.8330 | 83.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.6086 | 60.86% |
| Skin irritation | - | 0.6865 | 68.65% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7101 | 71.01% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | + | 0.5526 | 55.26% |
| skin sensitisation | - | 0.6563 | 65.63% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5510 | 55.10% |
| Acute Oral Toxicity (c) | III | 0.4150 | 41.50% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.7173 | 71.73% |
| Thyroid receptor binding | + | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | + | 0.7977 | 79.77% |
| Aromatase binding | + | 0.6049 | 60.49% |
| PPAR gamma | + | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 97.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.81% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.21% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.70% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.23% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.48% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.44% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.13% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.97% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.03% | 92.94% |
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 | 162871653 |
| LOTUS | LTS0006648 |
| wikiData | Q104172601 |