(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid
| Internal ID | 1cec3d43-c582-46eb-a2a3-4e2310374aec |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates |
| IUPAC Name | 4-[(1S,2S)-3-oxo-2-pentylcyclopentyl]butanoic acid |
| SMILES (Canonical) | CCCCCC1C(CCC1=O)CCCC(=O)O |
| SMILES (Isomeric) | CCCCC[C@H]1[C@H](CCC1=O)CCCC(=O)O |
| InChI | InChI=1S/C14H24O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h11-12H,2-10H2,1H3,(H,16,17)/t11-,12-/m0/s1 |
| InChI Key | MQWNXLZVXAQZES-RYUDHWBXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| (1S,2S)-3-Oxo-2-pentylcyclopentane-1-butyric acid |
| 4-[(1S,2S)-3-oxo-2-pentylcyclopentyl]butanoic acid |
| CHEBI:165751 |
| LMFA02010016 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.5305 | 53.05% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8570 | 85.70% |
| OATP2B1 inhibitior | - | 0.8452 | 84.52% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7916 | 79.16% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.8388 | 83.88% |
| CYP3A4 substrate | - | 0.5702 | 57.02% |
| CYP2C9 substrate | + | 0.6594 | 65.94% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.9354 | 93.54% |
| CYP2C9 inhibition | - | 0.9402 | 94.02% |
| CYP2C19 inhibition | - | 0.9339 | 93.39% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.9170 | 91.70% |
| CYP2C8 inhibition | - | 0.8882 | 88.82% |
| CYP inhibitory promiscuity | - | 0.9819 | 98.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7271 | 72.71% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.8101 | 81.01% |
| Skin irritation | + | 0.6552 | 65.52% |
| Skin corrosion | - | 0.6048 | 60.48% |
| Ames mutagenesis | - | 0.8737 | 87.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6968 | 69.68% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5978 | 59.78% |
| skin sensitisation | - | 0.7405 | 74.05% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7276 | 72.76% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7820 | 78.20% |
| Acute Oral Toxicity (c) | III | 0.7292 | 72.92% |
| Estrogen receptor binding | - | 0.7479 | 74.79% |
| Androgen receptor binding | - | 0.4816 | 48.16% |
| Thyroid receptor binding | - | 0.7060 | 70.60% |
| Glucocorticoid receptor binding | - | 0.5642 | 56.42% |
| Aromatase binding | - | 0.9155 | 91.55% |
| PPAR gamma | + | 0.6030 | 60.30% |
| Honey bee toxicity | - | 0.9915 | 99.15% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5432 | 54.32% |
| Fish aquatic toxicity | + | 0.9664 | 96.64% |
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 | 97.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.01% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.10% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.40% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.11% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.49% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.96% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.59% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16061081 |
| LOTUS | LTS0159204 |
| wikiData | Q76507186 |