7-Methyl-6-octadecenoic acid
| Internal ID | 4990b9f5-b30d-4eac-8339-09c4a991e763 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7-methyloctadec-6-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC(=CCCCCC(=O)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=CCCCCC(=O)O)C |
| InChI | InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-12-15-18(2)16-13-11-14-17-19(20)21/h16H,3-15,17H2,1-2H3,(H,20,21) |
| InChI Key | HTBHLRKLTJJLGZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H36O2 |
| Molecular Weight | 296.50 g/mol |
| Exact Mass | 296.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6829 | 68.29% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4972 | 49.72% |
| OATP2B1 inhibitior | - | 0.8464 | 84.64% |
| OATP1B1 inhibitior | + | 0.8231 | 82.31% |
| OATP1B3 inhibitior | - | 0.2617 | 26.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6103 | 61.03% |
| P-glycoprotein inhibitior | - | 0.8563 | 85.63% |
| P-glycoprotein substrate | - | 0.9239 | 92.39% |
| CYP3A4 substrate | - | 0.6369 | 63.69% |
| CYP2C9 substrate | + | 0.6464 | 64.64% |
| CYP2D6 substrate | - | 0.8876 | 88.76% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | + | 0.6367 | 63.67% |
| CYP2C8 inhibition | - | 0.9067 | 90.67% |
| CYP inhibitory promiscuity | - | 0.8652 | 86.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7115 | 71.15% |
| Carcinogenicity (trinary) | Non-required | 0.6655 | 66.55% |
| Eye corrosion | + | 0.7166 | 71.66% |
| Eye irritation | + | 0.9628 | 96.28% |
| Skin irritation | - | 0.5450 | 54.50% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4054 | 40.54% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8216 | 82.16% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7688 | 76.88% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6051 | 60.51% |
| Acute Oral Toxicity (c) | IV | 0.7633 | 76.33% |
| Estrogen receptor binding | - | 0.8214 | 82.14% |
| Androgen receptor binding | - | 0.8151 | 81.51% |
| Thyroid receptor binding | + | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | - | 0.7579 | 75.79% |
| Aromatase binding | - | 0.8855 | 88.55% |
| PPAR gamma | + | 0.7678 | 76.78% |
| Honey bee toxicity | - | 0.9902 | 99.02% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8010 | 80.10% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 98.55% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.89% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.93% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.01% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.02% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.58% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.92% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.39% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.32% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.25% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53894916 |
| LOTUS | LTS0035787 |
| wikiData | Q105033350 |