(5R)-3-hydroxy-5-methyl-5,6-dihydrocyclopenta[b]pyridin-7-one
| Internal ID | cae0cbab-aad0-4e80-88f2-0f960f82b6c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (5R)-3-hydroxy-5-methyl-5,6-dihydrocyclopenta[b]pyridin-7-one |
| SMILES (Canonical) | CC1CC(=O)C2=C1C=C(C=N2)O |
| SMILES (Isomeric) | C[C@@H]1CC(=O)C2=C1C=C(C=N2)O |
| InChI | InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3/t5-/m1/s1 |
| InChI Key | IOIFPUKKVXKRJV-RXMQYKEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9NO2 |
| Molecular Weight | 163.17 g/mol |
| Exact Mass | 163.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 50.20 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5R)-3-hydroxy-5-methyl-5,6-dihydrocyclopenta[b]pyridin-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/5r-3-hydroxy-5-methyl-56-dihydrocyclopentabpyridin-7-one.jpg "2D Structure of (5R)-3-hydroxy-5-methyl-5,6-dihydrocyclopenta[b]pyridin-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5619 | 56.19% |
| Blood Brain Barrier | + | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6510 | 65.10% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9751 | 97.51% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.8734 | 87.34% |
| CYP3A4 substrate | - | 0.5567 | 55.67% |
| CYP2C9 substrate | - | 0.5624 | 56.24% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8925 | 89.25% |
| CYP2C19 inhibition | - | 0.7271 | 72.71% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | + | 0.6538 | 65.38% |
| CYP2C8 inhibition | - | 0.8431 | 84.31% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9736 | 97.36% |
| Eye irritation | + | 0.8417 | 84.17% |
| Skin irritation | - | 0.5533 | 55.33% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7348 | 73.48% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | + | 0.6014 | 60.14% |
| skin sensitisation | - | 0.6878 | 68.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7691 | 76.91% |
| Acute Oral Toxicity (c) | III | 0.7322 | 73.22% |
| Estrogen receptor binding | - | 0.9248 | 92.48% |
| Androgen receptor binding | - | 0.8577 | 85.77% |
| Thyroid receptor binding | - | 0.7576 | 75.76% |
| Glucocorticoid receptor binding | - | 0.7824 | 78.24% |
| Aromatase binding | - | 0.8559 | 85.59% |
| PPAR gamma | - | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.9235 | 92.35% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.44% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.22% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.63% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.33% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.33% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.41% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.97% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163036228 |
| LOTUS | LTS0240321 |
| wikiData | Q105116672 |