Cyclopentaneoctanoic acid, 3-oxo-2-pentyl-, methyl ester
| Internal ID | f07c70b1-82ca-4c92-b6a5-cdd54866ab20 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 8-(3-oxo-2-pentylcyclopentyl)octanoate |
| SMILES (Canonical) | CCCCCC1C(CCC1=O)CCCCCCCC(=O)OC |
| SMILES (Isomeric) | CCCCCC1C(CCC1=O)CCCCCCCC(=O)OC |
| InChI | InChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3 |
| InChI Key | BUIQBWUKJHFEOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O3 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| Cyclopentaneoctanoic acid, 3-oxo-2-pentyl-, methyl ester |
| SCHEMBL8829502 |
| DTXSID10438698 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7306 | 73.06% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8310 | 83.10% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7037 | 70.37% |
| P-glycoprotein inhibitior | - | 0.7817 | 78.17% |
| P-glycoprotein substrate | - | 0.6274 | 62.74% |
| CYP3A4 substrate | + | 0.5131 | 51.31% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.9542 | 95.42% |
| CYP2C9 inhibition | - | 0.9196 | 91.96% |
| CYP2C19 inhibition | - | 0.9016 | 90.16% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | - | 0.7949 | 79.49% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9023 | 90.23% |
| Carcinogenicity (trinary) | Non-required | 0.7094 | 70.94% |
| Eye corrosion | - | 0.8962 | 89.62% |
| Eye irritation | + | 0.7573 | 75.73% |
| Skin irritation | - | 0.8536 | 85.36% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6063 | 60.63% |
| Acute Oral Toxicity (c) | III | 0.8179 | 81.79% |
| Estrogen receptor binding | - | 0.8259 | 82.59% |
| Androgen receptor binding | + | 0.5589 | 55.89% |
| Thyroid receptor binding | - | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | - | 0.7469 | 74.69% |
| Aromatase binding | - | 0.8651 | 86.51% |
| PPAR gamma | - | 0.5549 | 55.49% |
| Honey bee toxicity | - | 0.9751 | 97.51% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8093 | 80.93% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.00% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.55% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.53% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.80% | 92.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.19% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.11% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.03% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 86.23% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.27% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.06% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.25% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.93% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.83% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.10% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.66% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.54% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.49% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.15% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.10% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10358061 |
| LOTUS | LTS0053858 |
| wikiData | Q82254511 |