2-(4-Oxo-5-pentylcyclopent-2-en-1-yl)acetic acid
| Internal ID | 5896d3b5-b969-41b4-984f-1ccb51c24f28 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15) |
| InChI Key | MIIKBIRJDZKJEO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O3 |
| Molecular Weight | 210.27 g/mol |
| Exact Mass | 210.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL455278 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7729 | 77.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7217 | 72.17% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.7963 | 79.63% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.7521 | 75.21% |
| CYP3A4 substrate | - | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 0.7587 | 75.87% |
| CYP2D6 substrate | - | 0.9092 | 90.92% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.9601 | 96.01% |
| CYP2C19 inhibition | - | 0.9340 | 93.40% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8943 | 89.43% |
| CYP2C8 inhibition | - | 0.8989 | 89.89% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7393 | 73.93% |
| Eye corrosion | - | 0.9597 | 95.97% |
| Eye irritation | + | 0.5971 | 59.71% |
| Skin irritation | + | 0.7321 | 73.21% |
| Skin corrosion | - | 0.8227 | 82.27% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8310 | 83.10% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6209 | 62.09% |
| skin sensitisation | - | 0.6265 | 62.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5257 | 52.57% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5730 | 57.30% |
| Acute Oral Toxicity (c) | III | 0.7729 | 77.29% |
| Estrogen receptor binding | - | 0.7017 | 70.17% |
| Androgen receptor binding | - | 0.5967 | 59.67% |
| Thyroid receptor binding | - | 0.7542 | 75.42% |
| Glucocorticoid receptor binding | - | 0.5174 | 51.74% |
| Aromatase binding | - | 0.8373 | 83.73% |
| PPAR gamma | - | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.9923 | 99.23% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5088 | 50.88% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 97.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.33% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.99% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.86% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.51% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.45% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25190957 |
| LOTUS | LTS0236204 |
| wikiData | Q105291669 |