7-[2-(4-Methylpentyl)cyclopropyl]heptanoic acid
| Internal ID | e2e29a1f-d7fd-4b46-9e69-899c0c52afff |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7-[2-(4-methylpentyl)cyclopropyl]heptanoic acid |
| SMILES (Canonical) | CC(C)CCCC1CC1CCCCCCC(=O)O |
| SMILES (Isomeric) | CC(C)CCCC1CC1CCCCCCC(=O)O |
| InChI | InChI=1S/C16H30O2/c1-13(2)8-7-10-15-12-14(15)9-5-3-4-6-11-16(17)18/h13-15H,3-12H2,1-2H3,(H,17,18) |
| InChI Key | YFZUZBDROXPBNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O2 |
| Molecular Weight | 254.41 g/mol |
| Exact Mass | 254.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 7-[2-(4-Methylpentyl)cyclopropyl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7-2-4-methylpentylcyclopropylheptanoic-acid.jpg "2D Structure of 7-[2-(4-Methylpentyl)cyclopropyl]heptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.6474 | 64.74% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9544 | 95.44% |
| OATP1B3 inhibitior | + | 0.8887 | 88.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8940 | 89.40% |
| P-glycoprotein substrate | - | 0.7014 | 70.14% |
| CYP3A4 substrate | - | 0.5543 | 55.43% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9407 | 94.07% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.9447 | 94.47% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.6630 | 66.30% |
| CYP2C8 inhibition | - | 0.9820 | 98.20% |
| CYP inhibitory promiscuity | - | 0.9713 | 97.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7615 | 76.15% |
| Carcinogenicity (trinary) | Non-required | 0.7242 | 72.42% |
| Eye corrosion | + | 0.6074 | 60.74% |
| Eye irritation | + | 0.6764 | 67.64% |
| Skin irritation | - | 0.5631 | 56.31% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6854 | 68.54% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | + | 0.8200 | 82.00% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6806 | 68.06% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8228 | 82.28% |
| Acute Oral Toxicity (c) | III | 0.4881 | 48.81% |
| Estrogen receptor binding | - | 0.7490 | 74.90% |
| Androgen receptor binding | - | 0.7939 | 79.39% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | - | 0.6906 | 69.06% |
| Aromatase binding | - | 0.7585 | 75.85% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9735 | 97.35% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.88% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.39% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.37% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.56% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.06% | 91.11% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.63% | 97.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.50% | 92.26% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.16% | 98.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.85% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.52% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.44% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.21% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.20% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.04% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.57% | 98.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
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 | 163115694 |
| LOTUS | LTS0248912 |
| wikiData | Q105347925 |