8-iso-15-keto Prostaglandin F2 alpha
| Internal ID | 8fe3df69-aaa1-4d83-8970-c967e8760161 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 7-[3,5-dihydroxy-2-(3-oxooct-1-enyl)cyclopentyl]hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25) |
| InChI Key | LOLJEILMPWPILA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| 8-iso-15-keto Prostaglandin F2 alpha |
| PD049548 |
| FT-0639282 |
| 9,11-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9247 | 92.47% |
| Caco-2 | - | 0.7580 | 75.80% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7799 | 77.99% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.7801 | 78.01% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | + | 0.6635 | 66.35% |
| P-glycoprotein inhibitior | - | 0.7871 | 78.71% |
| P-glycoprotein substrate | - | 0.6483 | 64.83% |
| CYP3A4 substrate | + | 0.5799 | 57.99% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.7675 | 76.75% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8773 | 87.73% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8928 | 89.28% |
| CYP2C8 inhibition | - | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7567 | 75.67% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | + | 0.5434 | 54.34% |
| Skin corrosion | - | 0.8738 | 87.38% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6523 | 65.23% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8366 | 83.66% |
| Acute Oral Toxicity (c) | III | 0.7388 | 73.88% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | - | 0.5164 | 51.64% |
| Thyroid receptor binding | - | 0.6197 | 61.97% |
| Glucocorticoid receptor binding | + | 0.6909 | 69.09% |
| Aromatase binding | - | 0.7857 | 78.57% |
| PPAR gamma | + | 0.5986 | 59.86% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.53% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.11% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.78% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.21% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.41% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.23% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.61% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.13% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.26% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.65% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.84% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 1442 |
| LOTUS | LTS0003444 |
| wikiData | Q105154784 |