Methyl 4-(3-oxo-2-pentylcyclopentyl)butanoate
| Internal ID | efc2b621-c308-495b-8d66-c9002e88f98a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-(3-oxo-2-pentylcyclopentyl)butanoate |
| SMILES (Canonical) | CCCCCC1C(CCC1=O)CCCC(=O)OC |
| SMILES (Isomeric) | CCCCCC1C(CCC1=O)CCCC(=O)OC |
| InChI | InChI=1S/C15H26O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h12-13H,3-11H2,1-2H3 |
| InChI Key | UHUOVKQTMKOWAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8009 | 80.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8310 | 83.10% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6468 | 64.68% |
| P-glycoprotein inhibitior | - | 0.8954 | 89.54% |
| P-glycoprotein substrate | - | 0.6935 | 69.35% |
| CYP3A4 substrate | + | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.9542 | 95.42% |
| CYP2C9 inhibition | - | 0.9196 | 91.96% |
| CYP2C19 inhibition | - | 0.9016 | 90.16% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | - | 0.8076 | 80.76% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9023 | 90.23% |
| Carcinogenicity (trinary) | Non-required | 0.7094 | 70.94% |
| Eye corrosion | - | 0.8962 | 89.62% |
| Eye irritation | + | 0.7533 | 75.33% |
| Skin irritation | - | 0.8536 | 85.36% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5140 | 51.40% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6316 | 63.16% |
| Acute Oral Toxicity (c) | III | 0.8179 | 81.79% |
| Estrogen receptor binding | - | 0.7859 | 78.59% |
| Androgen receptor binding | + | 0.5376 | 53.76% |
| Thyroid receptor binding | - | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | - | 0.4840 | 48.40% |
| Aromatase binding | - | 0.8749 | 87.49% |
| PPAR gamma | - | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.9739 | 97.39% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6136 | 61.36% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 96.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.89% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.93% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.53% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.48% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.75% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.04% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.62% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 83.99% | 89.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.15% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.79% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.67% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.15% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.25% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22910888 |
| LOTUS | LTS0107582 |
| wikiData | Q104198229 |