12-Methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
| Internal ID | 32203c90-a833-48a4-ad13-6203e2d2cbd7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H19NO2/c1-18-12-7-8-13(18)17-14(19)10-15(20-16(17)9-12)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3 |
| InChI Key | SMCUGCCLJBVSAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H19NO2 |
| Molecular Weight | 269.34 g/mol |
| Exact Mass | 269.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 12-Methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/12-methyl-5-phenyl-6-oxa-12-azatricyclo721027dodec-27-en-3-one.jpg "2D Structure of 12-Methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5642 | 56.42% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5198 | 51.98% |
| P-glycoprotein inhibitior | - | 0.6602 | 66.02% |
| P-glycoprotein substrate | - | 0.8460 | 84.60% |
| CYP3A4 substrate | - | 0.5058 | 50.58% |
| CYP2C9 substrate | - | 0.8096 | 80.96% |
| CYP2D6 substrate | + | 0.3684 | 36.84% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.6287 | 62.87% |
| CYP2D6 inhibition | - | 0.7029 | 70.29% |
| CYP1A2 inhibition | - | 0.6858 | 68.58% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.6735 | 67.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5264 | 52.64% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8095 | 80.95% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.5443 | 54.43% |
| Estrogen receptor binding | - | 0.5960 | 59.60% |
| Androgen receptor binding | - | 0.5766 | 57.66% |
| Thyroid receptor binding | - | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | - | 0.6135 | 61.35% |
| Aromatase binding | - | 0.6051 | 60.51% |
| PPAR gamma | + | 0.6489 | 64.89% |
| Honey bee toxicity | - | 0.9491 | 94.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7837 | 78.37% |
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 | 95.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.94% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 4486824 |
| LOTUS | LTS0267821 |
| wikiData | Q105255837 |