4-(3-Oxo-2-(pent-2-enyl)cyclopentyl)butanoic acid
| Internal ID | b015a240-6dc8-4e6a-84c3-13a06ec50189 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 4-(3-oxo-2-pent-2-enylcyclopentyl)butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17) |
| InChI Key | LVQJNKFFJNUFNY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.5375 | 53.75% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8761 | 87.61% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7909 | 79.09% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.8557 | 85.57% |
| CYP3A4 substrate | - | 0.5427 | 54.27% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.9339 | 93.39% |
| CYP2C9 inhibition | - | 0.9477 | 94.77% |
| CYP2C19 inhibition | - | 0.9237 | 92.37% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.9410 | 94.10% |
| CYP2C8 inhibition | - | 0.8904 | 89.04% |
| CYP inhibitory promiscuity | - | 0.9699 | 96.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6965 | 69.65% |
| Eye corrosion | - | 0.9673 | 96.73% |
| Eye irritation | + | 0.5872 | 58.72% |
| Skin irritation | + | 0.5506 | 55.06% |
| Skin corrosion | - | 0.8491 | 84.91% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6054 | 60.54% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.6547 | 65.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8842 | 88.42% |
| Acute Oral Toxicity (c) | III | 0.7481 | 74.81% |
| Estrogen receptor binding | - | 0.8032 | 80.32% |
| Androgen receptor binding | - | 0.5768 | 57.68% |
| Thyroid receptor binding | - | 0.7428 | 74.28% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | - | 0.8985 | 89.85% |
| PPAR gamma | + | 0.6272 | 62.72% |
| Honey bee toxicity | - | 0.9762 | 97.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9244 | 92.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.88% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.76% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.03% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.00% | 93.00% |
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 | 54055031 |
| LOTUS | LTS0185592 |
| wikiData | Q104171373 |