[1-Oct-2-enyl-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate
| Internal ID | 61e137f3-6a69-4478-8b24-9e4c752495bf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | [1-oct-2-enyl-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3 |
| InChI Key | GQEGEZIKMJIZMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [1-Oct-2-enyl-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-oct-2-enyl-4-oxo-5-2-oxoethylidenecyclopent-2-en-1-yl-acetate.jpg "2D Structure of [1-Oct-2-enyl-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.5426 | 54.26% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7759 | 77.59% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4821 | 48.21% |
| P-glycoprotein inhibitior | - | 0.8546 | 85.46% |
| P-glycoprotein substrate | - | 0.6977 | 69.77% |
| CYP3A4 substrate | + | 0.5657 | 56.57% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.8880 | 88.80% |
| CYP2C19 inhibition | - | 0.7743 | 77.43% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.8482 | 84.82% |
| CYP2C8 inhibition | - | 0.5943 | 59.43% |
| CYP inhibitory promiscuity | - | 0.8583 | 85.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.5764 | 57.64% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7409 | 74.09% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5667 | 56.67% |
| Acute Oral Toxicity (c) | III | 0.6071 | 60.71% |
| Estrogen receptor binding | - | 0.6126 | 61.26% |
| Androgen receptor binding | - | 0.7153 | 71.53% |
| Thyroid receptor binding | - | 0.6793 | 67.93% |
| Glucocorticoid receptor binding | - | 0.6589 | 65.89% |
| Aromatase binding | + | 0.5912 | 59.12% |
| PPAR gamma | + | 0.5584 | 55.84% |
| Honey bee toxicity | - | 0.9710 | 97.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6953 | 69.53% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 96.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.87% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73808102 |
| LOTUS | LTS0097490 |
| wikiData | Q105015327 |