Methyl 7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoate
| Internal ID | b07bff2a-d1dd-4ed4-a342-327df0abd490 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoate |
| SMILES (Canonical) | CCCCCC(=O)CCC1=C(C(=O)CC1)CC=CCCCC(=O)OC |
| SMILES (Isomeric) | CCCCCC(=O)CCC1=C(C(=O)CC1)CC=CCCCC(=O)OC |
| InChI | InChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8H,3-4,6-7,9-16H2,1-2H3 |
| InChI Key | YFFSCAMHLAKPHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of Methyl 7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-7-5-oxo-2-3-oxooctylcyclopenten-1-ylhept-5-enoate.jpg "2D Structure of Methyl 7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.7600 | 76.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8002 | 80.02% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8045 | 80.45% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8675 | 86.75% |
| P-glycoprotein inhibitior | - | 0.5846 | 58.46% |
| P-glycoprotein substrate | - | 0.6178 | 61.78% |
| CYP3A4 substrate | + | 0.5796 | 57.96% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8988 | 89.88% |
| CYP2C9 inhibition | - | 0.9200 | 92.00% |
| CYP2C19 inhibition | - | 0.7858 | 78.58% |
| CYP2D6 inhibition | - | 0.8686 | 86.86% |
| CYP1A2 inhibition | - | 0.8485 | 84.85% |
| CYP2C8 inhibition | - | 0.6223 | 62.23% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.7102 | 71.02% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | + | 0.7461 | 74.61% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.9872 | 98.72% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7727 | 77.27% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8216 | 82.16% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5965 | 59.65% |
| Acute Oral Toxicity (c) | III | 0.6431 | 64.31% |
| Estrogen receptor binding | - | 0.5620 | 56.20% |
| Androgen receptor binding | - | 0.5204 | 52.04% |
| Thyroid receptor binding | - | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.5544 | 55.44% |
| Aromatase binding | - | 0.6847 | 68.47% |
| PPAR gamma | + | 0.5207 | 52.07% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 97.84% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.99% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 94.68% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.51% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.20% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.78% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.73% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.31% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.01% | 92.12% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.06% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.37% | 97.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.24% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.32% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.69% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.94% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.26% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54505263 |
| LOTUS | LTS0152552 |
| wikiData | Q105347563 |