(6,14-Dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate
| Internal ID | d84e894e-3a48-4ef8-8f00-5b3d53aeadb9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (6,14-dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate |
| SMILES (Canonical) | CCCCCC1C=CC2C(CC=CCCCC(=O)O1)C(=O)CC2OC(=O)C |
| SMILES (Isomeric) | CCCCCC1C=CC2C(CC=CCCCC(=O)O1)C(=O)CC2OC(=O)C |
| InChI | InChI=1S/C22H32O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h5,8,13-14,17-19,21H,3-4,6-7,9-12,15H2,1-2H3 |
| InChI Key | TYOJAIKYXCRSCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6,14-Dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/614-dioxo-4-pentyl-5-oxabicyclo1130hexadeca-210-dien-16-yl-acetate.jpg "2D Structure of (6,14-Dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.6793 | 67.93% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.4498 | 44.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | + | 0.6303 | 63.03% |
| P-glycoprotein substrate | - | 0.5898 | 58.98% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.7437 | 74.37% |
| CYP2C9 inhibition | - | 0.8805 | 88.05% |
| CYP2C19 inhibition | - | 0.7405 | 74.05% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.6529 | 65.29% |
| CYP2C8 inhibition | - | 0.6203 | 62.03% |
| CYP inhibitory promiscuity | - | 0.8684 | 86.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7143 | 71.43% |
| Eye corrosion | - | 0.9059 | 90.59% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | - | 0.6246 | 62.46% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7187 | 71.87% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5227 | 52.27% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6044 | 60.44% |
| Acute Oral Toxicity (c) | III | 0.6516 | 65.16% |
| Estrogen receptor binding | + | 0.5978 | 59.78% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | - | 0.7183 | 71.83% |
| Glucocorticoid receptor binding | + | 0.7478 | 74.78% |
| Aromatase binding | - | 0.6947 | 69.47% |
| PPAR gamma | - | 0.6486 | 64.86% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6809 | 68.09% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 98.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.25% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.18% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.98% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.70% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.95% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.69% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.55% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.41% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162970332 |
| LOTUS | LTS0260174 |
| wikiData | Q105267623 |