(1R,3R,4S,5Z,7S)-7-ethoxy-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
| Internal ID | f9495086-f9de-4c37-9001-a6eda913ccba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (1R,3R,4S,5Z,7S)-7-ethoxy-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione |
| SMILES (Canonical) | CCOC1CC2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C |
| SMILES (Isomeric) | CCO[C@H]1C[C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C(=O)[C@]2(C)O)C |
| InChI | InChI=1S/C18H24O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7-9,11,13,19,22H,6,10H2,1-4H3/b7-5+,9-8+,14-12-/t11-,13-,17+,18+/m0/s1 |
| InChI Key | OYVREVFYRWCTER-INVCSQKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4S,5Z,7S)-7-ethoxy-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7603d4b0-7f28-11ee-adfc-db323ac3137e.jpg "2D Structure of (1R,3R,4S,5Z,7S)-7-ethoxy-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.6182 | 61.82% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8700 | 87.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8343 | 83.43% |
| BSEP inhibitior | - | 0.7668 | 76.68% |
| P-glycoprotein inhibitior | - | 0.7962 | 79.62% |
| P-glycoprotein substrate | - | 0.7952 | 79.52% |
| CYP3A4 substrate | + | 0.6021 | 60.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.7570 | 75.70% |
| CYP2C9 inhibition | - | 0.8119 | 81.19% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.8222 | 82.22% |
| CYP2C8 inhibition | - | 0.8026 | 80.26% |
| CYP inhibitory promiscuity | - | 0.7257 | 72.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9623 | 96.23% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9812 | 98.12% |
| Skin irritation | - | 0.6484 | 64.84% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7179 | 71.79% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.7600 | 76.00% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6255 | 62.55% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | + | 0.5861 | 58.61% |
| Androgen receptor binding | - | 0.5096 | 50.96% |
| Thyroid receptor binding | - | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | + | 0.7041 | 70.41% |
| Aromatase binding | + | 0.5579 | 55.79% |
| PPAR gamma | + | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.8350 | 83.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.15% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.01% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.42% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.84% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.03% | 97.25% |
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 | 163189499 |
| LOTUS | LTS0024836 |
| wikiData | Q105203568 |