Epipyridone
| Internal ID | 43cbe5ea-3058-4f53-ba2f-35a142045ff9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26)/t13-,14+,18+,20+,23+/m0/s1 |
| InChI Key | ZUJBUMRATOLVJT-VIBJKCLASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO3 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one |
| (6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno(4,3-c)pyridin-1-one |
| RefChem:137280 |
| SCHEMBL31536853 |
| CHEBI:223932 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7902 | 79.02% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5216 | 52.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8296 | 82.96% |
| P-glycoprotein inhibitior | + | 0.6212 | 62.12% |
| P-glycoprotein substrate | + | 0.5885 | 58.85% |
| CYP3A4 substrate | + | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.7498 | 74.98% |
| CYP2C19 inhibition | - | 0.5502 | 55.02% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6725 | 67.25% |
| CYP inhibitory promiscuity | - | 0.6612 | 66.12% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6263 | 62.63% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.8341 | 83.41% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7093 | 70.93% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5022 | 50.22% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8441 | 84.41% |
| Acute Oral Toxicity (c) | III | 0.4726 | 47.26% |
| Estrogen receptor binding | + | 0.7853 | 78.53% |
| Androgen receptor binding | + | 0.8283 | 82.83% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.7666 | 76.66% |
| Aromatase binding | + | 0.7893 | 78.93% |
| PPAR gamma | + | 0.7114 | 71.14% |
| Honey bee toxicity | - | 0.7770 | 77.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9528 | 95.28% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.33% | 98.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 96.89% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.71% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.04% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.95% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.39% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.00% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.73% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.13% | 98.59% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.87% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.55% | 97.25% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.38% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.34% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.14% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.97% | 85.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.23% | 95.64% |
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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| PubChem | 16664201 |
| LOTUS | LTS0241370 |
| wikiData | Q105383718 |