3-Oxo-2-(2-pentenyl)-cyclopentane-1-octanoic acid
| Internal ID | fa559c15-f360-4335-bbbd-ba9a489ed180 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 8-(3-oxo-2-pent-2-enylcyclopentyl)octanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21) |
| InChI Key | BZXZFDKIRZBJEP-UHFFFAOYSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C18H30O3 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 3-oxo-2-(2-pentenyl)-cyclopentane-1-octanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.5546 | 55.46% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8761 | 87.61% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6284 | 62.84% |
| P-glycoprotein inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein substrate | - | 0.7885 | 78.85% |
| CYP3A4 substrate | - | 0.5202 | 52.02% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.9339 | 93.39% |
| CYP2C9 inhibition | - | 0.9477 | 94.77% |
| CYP2C19 inhibition | - | 0.9237 | 92.37% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.9410 | 94.10% |
| CYP2C8 inhibition | - | 0.8758 | 87.58% |
| CYP inhibitory promiscuity | - | 0.9699 | 96.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6965 | 69.65% |
| Eye corrosion | - | 0.9673 | 96.73% |
| Eye irritation | - | 0.6659 | 66.59% |
| Skin irritation | + | 0.5506 | 55.06% |
| Skin corrosion | - | 0.8491 | 84.91% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3809 | 38.09% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.6547 | 65.47% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8577 | 85.77% |
| Acute Oral Toxicity (c) | III | 0.7481 | 74.81% |
| Estrogen receptor binding | - | 0.5609 | 56.09% |
| Androgen receptor binding | - | 0.5154 | 51.54% |
| Thyroid receptor binding | - | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | - | 0.6641 | 66.41% |
| Aromatase binding | - | 0.7063 | 70.63% |
| PPAR gamma | + | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.9737 | 97.37% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9244 | 92.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.52% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.48% | 93.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.77% | 92.26% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 3394958 |
| LOTUS | LTS0061909 |
| wikiData | Q103817189 |