3-(3-Oxo-2-pent-2-enylcyclopentyl)propanoic acid
| Internal ID | 24131064-bb97-402d-b555-8a9918380d56 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 3-(3-oxo-2-pent-2-enylcyclopentyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O3/c1-2-3-4-5-11-10(6-8-12(11)14)7-9-13(15)16/h3-4,10-11H,2,5-9H2,1H3,(H,15,16) |
| InChI Key | UEAQWDUMMDCPBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O3 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.6472 | 64.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8486 | 84.86% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7768 | 77.68% |
| P-glycoprotein inhibitior | - | 0.9821 | 98.21% |
| P-glycoprotein substrate | - | 0.9036 | 90.36% |
| CYP3A4 substrate | - | 0.5884 | 58.84% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.9497 | 94.97% |
| CYP2C9 inhibition | - | 0.9603 | 96.03% |
| CYP2C19 inhibition | - | 0.9411 | 94.11% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.9493 | 94.93% |
| CYP2C8 inhibition | - | 0.9121 | 91.21% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7053 | 70.53% |
| Eye corrosion | - | 0.9548 | 95.48% |
| Eye irritation | + | 0.6094 | 60.94% |
| Skin irritation | + | 0.5088 | 50.88% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6249 | 62.49% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.6344 | 63.44% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6299 | 62.99% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8797 | 87.97% |
| Acute Oral Toxicity (c) | III | 0.7684 | 76.84% |
| Estrogen receptor binding | - | 0.9264 | 92.64% |
| Androgen receptor binding | - | 0.5406 | 54.06% |
| Thyroid receptor binding | - | 0.7831 | 78.31% |
| Glucocorticoid receptor binding | - | 0.5480 | 54.80% |
| Aromatase binding | - | 0.8888 | 88.88% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9148 | 91.48% |
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 | 94.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.52% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.65% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.07% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74403969 |
| LOTUS | LTS0233237 |
| wikiData | Q105270743 |