(14-Hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate
| Internal ID | 6bf5385d-edb9-48f8-8cd7-5061419bebe7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate |
| SMILES (Canonical) | CCCCCC1C=CC2C(CC=CCCCC(=O)O1)C(CC2OC(=O)C)O |
| SMILES (Isomeric) | CCCCCC1C=CC2C(CC=CCCCC(=O)O1)C(CC2OC(=O)C)O |
| InChI | InChI=1S/C22H34O5/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/h5,8,13-14,17-21,24H,3-4,6-7,9-12,15H2,1-2H3 |
| InChI Key | DKLUJLHAYRSKSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (14-Hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14-hydroxy-6-oxo-4-pentyl-5-oxabicyclo1130hexadeca-210-dien-16-yl-acetate.jpg "2D Structure of (14-Hydroxy-6-oxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.7294 | 72.94% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5009 | 50.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9217 | 92.17% |
| P-glycoprotein inhibitior | - | 0.5324 | 53.24% |
| P-glycoprotein substrate | - | 0.5567 | 55.67% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.5888 | 58.88% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | - | 0.8355 | 83.55% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.7027 | 70.27% |
| CYP2C8 inhibition | - | 0.6540 | 65.40% |
| CYP inhibitory promiscuity | - | 0.9576 | 95.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7304 | 73.04% |
| Eye corrosion | - | 0.9627 | 96.27% |
| Eye irritation | - | 0.9428 | 94.28% |
| Skin irritation | - | 0.6021 | 60.21% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7496 | 74.96% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8498 | 84.98% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6393 | 63.93% |
| Acute Oral Toxicity (c) | III | 0.4647 | 46.47% |
| Estrogen receptor binding | + | 0.6919 | 69.19% |
| Androgen receptor binding | - | 0.5723 | 57.23% |
| Thyroid receptor binding | - | 0.6391 | 63.91% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | - | 0.6954 | 69.54% |
| PPAR gamma | - | 0.5641 | 56.41% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.9656 | 96.56% |
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 | 97.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.07% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.49% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.60% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.36% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.24% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.71% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.51% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.11% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.17% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.64% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.74% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.06% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72739496 |
| LOTUS | LTS0095217 |
| wikiData | Q104983459 |