(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
| Internal ID | f6ef70cd-f9b0-4862-b70f-2727ec39ad08 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h4-5,12-13H,3,6-11H2,1-2H3/b5-4-/t12-,13+/m0/s1 |
| InChI Key | NFKJKGVJZFWDKI-OEFFGFFESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.7815 | 78.15% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8168 | 81.68% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7032 | 70.32% |
| P-glycoprotein inhibitior | - | 0.9134 | 91.34% |
| P-glycoprotein substrate | - | 0.7328 | 73.28% |
| CYP3A4 substrate | + | 0.5277 | 52.77% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.9364 | 93.64% |
| CYP2C9 inhibition | - | 0.9396 | 93.96% |
| CYP2C19 inhibition | - | 0.8582 | 85.82% |
| CYP2D6 inhibition | - | 0.8824 | 88.24% |
| CYP1A2 inhibition | - | 0.8697 | 86.97% |
| CYP2C8 inhibition | - | 0.8199 | 81.99% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8823 | 88.23% |
| Carcinogenicity (trinary) | Non-required | 0.7448 | 74.48% |
| Eye corrosion | - | 0.9226 | 92.26% |
| Eye irritation | - | 0.6846 | 68.46% |
| Skin irritation | - | 0.8133 | 81.33% |
| Skin corrosion | - | 0.9826 | 98.26% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6574 | 65.74% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5103 | 51.03% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7854 | 78.54% |
| Acute Oral Toxicity (c) | III | 0.8234 | 82.34% |
| Estrogen receptor binding | - | 0.7861 | 78.61% |
| Androgen receptor binding | - | 0.5489 | 54.89% |
| Thyroid receptor binding | - | 0.7224 | 72.24% |
| Glucocorticoid receptor binding | + | 0.5970 | 59.70% |
| Aromatase binding | - | 0.8958 | 89.58% |
| PPAR gamma | + | 0.5214 | 52.14% |
| Honey bee toxicity | - | 0.9402 | 94.02% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.01% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.56% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.01% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.00% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.31% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10753324 |
| LOTUS | LTS0094543 |
| wikiData | Q77490111 |