(2S)-Methyl-3-oxo-cyclopentane-(R)-carboxylic acid
| Internal ID | 20beda48-3df5-4a54-af54-6a23cab4f2d1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (1R,2S)-2-methyl-3-oxocyclopentane-1-carboxylic acid |
| SMILES (Canonical) | CC1C(CCC1=O)C(=O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](CCC1=O)C(=O)O |
| InChI | InChI=1S/C7H10O3/c1-4-5(7(9)10)2-3-6(4)8/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5+/m0/s1 |
| InChI Key | XFFBZNIHNHNMFL-CRCLSJGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H10O3 |
| Molecular Weight | 142.15 g/mol |
| Exact Mass | 142.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (2S)-Methyl-3-oxo-cyclopentane-(R)-carboxylic acid |
| (1R,2S)-2-methyl-3-oxocyclopentane-1-carboxylic acid |
| DTXSID301216196 |
| AKOS006377040 |
| rel-(1R,2S)-2-Methyl-3-oxocyclopentanecarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.7696 | 76.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9032 | 90.32% |
| OATP2B1 inhibitior | - | 0.8471 | 84.71% |
| OATP1B1 inhibitior | + | 0.9617 | 96.17% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.9735 | 97.35% |
| CYP3A4 substrate | - | 0.6783 | 67.83% |
| CYP2C9 substrate | + | 0.6594 | 65.94% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.9775 | 97.75% |
| CYP2C9 inhibition | - | 0.9478 | 94.78% |
| CYP2C19 inhibition | - | 0.9611 | 96.11% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.9287 | 92.87% |
| CYP2C8 inhibition | - | 0.9890 | 98.90% |
| CYP inhibitory promiscuity | - | 0.9932 | 99.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8923 | 89.23% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.7593 | 75.93% |
| Eye irritation | + | 0.9265 | 92.65% |
| Skin irritation | + | 0.7773 | 77.73% |
| Skin corrosion | + | 0.8183 | 81.83% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7753 | 77.53% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.8334 | 83.34% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6370 | 63.70% |
| Acute Oral Toxicity (c) | III | 0.7183 | 71.83% |
| Estrogen receptor binding | - | 0.8952 | 89.52% |
| Androgen receptor binding | - | 0.7643 | 76.43% |
| Thyroid receptor binding | - | 0.9167 | 91.67% |
| Glucocorticoid receptor binding | - | 0.8632 | 86.32% |
| Aromatase binding | - | 0.9004 | 90.04% |
| PPAR gamma | - | 0.8368 | 83.68% |
| Honey bee toxicity | - | 0.9859 | 98.59% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3716 | 37.16% |
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 | 88.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.66% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.98% | 83.82% |
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 | 13877264 |
| LOTUS | LTS0055114 |
| wikiData | Q105326982 |