13-Cyclopentyltridecanoic acid
| Internal ID | 0b04f266-7590-4ec5-b40e-7af1da2dce91 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 13-cyclopentyltridecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h17H,1-16H2,(H,19,20) |
| InChI Key | GPWJVXHWELIFNF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H34O2 |
| Molecular Weight | 282.50 g/mol |
| Exact Mass | 282.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 13-cyclopentyltridecanoic acid |
| SCHEMBL6525128 |
| CHEBI:173132 |
| DTXSID101309185 |
| LMFA01140041 |
| 6053-47-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.6600 | 66.00% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6257 | 62.57% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9590 | 95.90% |
| OATP1B3 inhibitior | + | 0.9195 | 91.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5325 | 53.25% |
| P-glycoprotein inhibitior | - | 0.9020 | 90.20% |
| P-glycoprotein substrate | - | 0.9576 | 95.76% |
| CYP3A4 substrate | - | 0.6395 | 63.95% |
| CYP2C9 substrate | + | 0.6882 | 68.82% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.9812 | 98.12% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.9601 | 96.01% |
| CYP2D6 inhibition | - | 0.9732 | 97.32% |
| CYP1A2 inhibition | - | 0.7196 | 71.96% |
| CYP2C8 inhibition | - | 0.9206 | 92.06% |
| CYP inhibitory promiscuity | - | 0.9795 | 97.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | + | 0.9206 | 92.06% |
| Eye irritation | + | 0.9759 | 97.59% |
| Skin irritation | + | 0.7893 | 78.93% |
| Skin corrosion | - | 0.5783 | 57.83% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3724 | 37.24% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | + | 0.6412 | 64.12% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8368 | 83.68% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | - | 0.7433 | 74.33% |
| Androgen receptor binding | - | 0.9254 | 92.54% |
| Thyroid receptor binding | + | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | - | 0.5697 | 56.97% |
| Aromatase binding | - | 0.7792 | 77.92% |
| PPAR gamma | + | 0.7712 | 77.12% |
| Honey bee toxicity | - | 0.9834 | 98.34% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4695 | 46.95% |
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 | 95.86% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.79% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.88% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.71% | 92.50% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.02% | 92.26% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.37% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.23% | 98.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.22% | 95.17% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 83.84% | 98.57% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.86% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.39% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.66% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15820840 |
| LOTUS | LTS0188614 |
| wikiData | Q105107165 |