Emeridone F
| Internal ID | f9a677ba-91f4-4938-b8a2-2565fdacce74 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,2R,3S,8R,11R,13S,19R,20S)-2-hydroxy-3,7,7,13-tetramethylspiro[17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-20,2'-oxirane]-6,16,21-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-19(2)14-5-8-22-10-20(3)9-13-18(28)30-11-23(13,22)24(12-31-24)16(17(20)27)25(22,29)21(14,4)7-6-15(19)26/h6-7,9,14,16,29H,5,8,10-12H2,1-4H3/t14-,16-,20+,21-,22+,23-,24-,25+/m0/s1 |
| InChI Key | WZTSFFJSAFHTNQ-IFBMCOSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.5157 | 51.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8302 | 83.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5078 | 50.78% |
| P-glycoprotein inhibitior | + | 0.5786 | 57.86% |
| P-glycoprotein substrate | - | 0.5432 | 54.32% |
| CYP3A4 substrate | + | 0.6662 | 66.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.6410 | 64.10% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.6878 | 68.78% |
| CYP2C8 inhibition | + | 0.4894 | 48.94% |
| CYP inhibitory promiscuity | - | 0.9236 | 92.36% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4763 | 47.63% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.6138 | 61.38% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4052 | 40.52% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5502 | 55.02% |
| skin sensitisation | - | 0.7793 | 77.93% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7218 | 72.18% |
| Acute Oral Toxicity (c) | III | 0.4261 | 42.61% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7743 | 77.43% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.7377 | 73.77% |
| Aromatase binding | + | 0.8043 | 80.43% |
| PPAR gamma | + | 0.6189 | 61.89% |
| Honey bee toxicity | - | 0.8411 | 84.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5334 | 53.34% |
| 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 | 96.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.93% | 82.69% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.63% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.73% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682061 |
| LOTUS | LTS0248782 |
| wikiData | Q105323499 |