Cycloheptanedecanoic acid
| Internal ID | be1435de-1ced-4598-8a3a-050b9d5228a0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 10-cycloheptyldecanoic acid |
| SMILES (Canonical) | C1CCCC(CC1)CCCCCCCCCC(=O)O |
| SMILES (Isomeric) | C1CCCC(CC1)CCCCCCCCCC(=O)O |
| InChI | InChI=1S/C17H32O2/c18-17(19)15-11-5-3-1-2-4-8-12-16-13-9-6-7-10-14-16/h16H,1-15H2,(H,18,19) |
| InChI Key | OXWPLBIDMFXUJL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H32O2 |
| Molecular Weight | 268.40 g/mol |
| Exact Mass | 268.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| W-Cycloheptyl-decanoic acid |
| SCHEMBL16431283 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.6795 | 67.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6789 | 67.89% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9586 | 95.86% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7247 | 72.47% |
| P-glycoprotein inhibitior | - | 0.9108 | 91.08% |
| P-glycoprotein substrate | - | 0.9535 | 95.35% |
| CYP3A4 substrate | - | 0.6270 | 62.70% |
| CYP2C9 substrate | + | 0.6882 | 68.82% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.9728 | 97.28% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.9665 | 96.65% |
| CYP2D6 inhibition | - | 0.9657 | 96.57% |
| CYP1A2 inhibition | - | 0.7045 | 70.45% |
| CYP2C8 inhibition | - | 0.8872 | 88.72% |
| CYP inhibitory promiscuity | - | 0.9835 | 98.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.6863 | 68.63% |
| Eye corrosion | + | 0.9156 | 91.56% |
| Eye irritation | + | 0.9607 | 96.07% |
| Skin irritation | + | 0.7847 | 78.47% |
| Skin corrosion | + | 0.5249 | 52.49% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5576 | 55.76% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | + | 0.6480 | 64.80% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5457 | 54.57% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8554 | 85.54% |
| Acute Oral Toxicity (c) | III | 0.7146 | 71.46% |
| Estrogen receptor binding | - | 0.6668 | 66.68% |
| Androgen receptor binding | - | 0.9254 | 92.54% |
| Thyroid receptor binding | - | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | - | 0.6904 | 69.04% |
| Aromatase binding | - | 0.7444 | 74.44% |
| PPAR gamma | + | 0.7233 | 72.33% |
| Honey bee toxicity | - | 0.9847 | 98.47% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4591 | 45.91% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 89.16% | 98.57% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.84% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.30% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.78% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.50% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.18% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.62% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.11% | 91.11% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.91% | 92.26% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.52% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.23% | 98.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.18% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.86% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.83% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.79% | 97.86% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.22% | 93.04% |
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 | 54175293 |
| LOTUS | LTS0220621 |
| wikiData | Q77370149 |