Methyl 7-(2-oct-2-enyl-5-oxocyclopent-3-en-1-yl)hept-5-enoate
| Internal ID | d9de7cc5-40f1-4c21-a6b1-4294aecc16f9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 7-(2-oct-2-enyl-5-oxocyclopent-3-en-1-yl)hept-5-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h7-8,10-11,16-19H,3-6,9,12-15H2,1-2H3 |
| InChI Key | YKXMCSLTPPEYGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5141 | 51.41% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7612 | 76.12% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.7005 | 70.05% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8355 | 83.55% |
| P-glycoprotein inhibitior | - | 0.5067 | 50.67% |
| P-glycoprotein substrate | - | 0.7005 | 70.05% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.9281 | 92.81% |
| CYP2C9 inhibition | - | 0.9369 | 93.69% |
| CYP2C19 inhibition | - | 0.8536 | 85.36% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.8410 | 84.10% |
| CYP2C8 inhibition | - | 0.7635 | 76.35% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8923 | 89.23% |
| Carcinogenicity (trinary) | Non-required | 0.7066 | 70.66% |
| Eye corrosion | - | 0.9371 | 93.71% |
| Eye irritation | - | 0.8759 | 87.59% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9794 | 97.94% |
| Ames mutagenesis | - | 0.8854 | 88.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7385 | 73.85% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7193 | 71.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6015 | 60.15% |
| Acute Oral Toxicity (c) | III | 0.7445 | 74.45% |
| Estrogen receptor binding | + | 0.5738 | 57.38% |
| Androgen receptor binding | - | 0.5501 | 55.01% |
| Thyroid receptor binding | - | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.7182 | 71.82% |
| Aromatase binding | - | 0.6083 | 60.83% |
| PPAR gamma | + | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7653 | 76.53% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.19% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.00% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.80% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.08% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.72% | 97.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.02% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.67% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72953031 |
| LOTUS | LTS0174315 |
| wikiData | Q105349953 |