Methyl 8-(3-oxo-2-pent-2-enylcyclopentyl)octanoate
| Internal ID | b901f8ea-873c-4adc-9f8d-3a6d93d0f011 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 8-(3-oxo-2-pent-2-enylcyclopentyl)octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,16-17H,3,5-7,9-15H2,1-2H3 |
| InChI Key | XOZWUZWSKNEMSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6874 | 68.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8168 | 81.68% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7841 | 78.41% |
| P-glycoprotein inhibitior | - | 0.7954 | 79.54% |
| P-glycoprotein substrate | - | 0.6427 | 64.27% |
| CYP3A4 substrate | + | 0.5453 | 54.53% |
| 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 | - | 0.7970 | 79.70% |
| 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 | - | 0.6918 | 69.18% |
| Skin irritation | - | 0.8133 | 81.33% |
| Skin corrosion | - | 0.9826 | 98.26% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7373 | 73.73% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5147 | 51.47% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7433 | 74.33% |
| Acute Oral Toxicity (c) | III | 0.8234 | 82.34% |
| Estrogen receptor binding | - | 0.7302 | 73.02% |
| Androgen receptor binding | - | 0.4931 | 49.31% |
| Thyroid receptor binding | - | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | - | 0.6006 | 60.06% |
| Aromatase binding | - | 0.7783 | 77.83% |
| PPAR gamma | - | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6224 | 62.24% |
| 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 | 97.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.01% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.94% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.48% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.68% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 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 | 54481043 |
| LOTUS | LTS0261255 |
| wikiData | Q104201206 |