15-Methylhexadec-11-enoic acid
| Internal ID | 532f0271-6efe-45d8-8361-c51e867f7f04 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 15-methylhexadec-11-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h8,10,16H,3-7,9,11-15H2,1-2H3,(H,18,19) |
| InChI Key | DUARHATZMSOGKI-UHFFFAOYSA-N |
| Popularity | 3 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 | 6.40 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 11-Hexadecenoic acid, 15-methyl- |
| 15-METHYLHEXADEC-11-ENOIC ACID |
| 64920-30-5 |
| DTXSID30794066 |
| LMFA01020406 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.7184 | 71.84% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5483 | 54.83% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | - | 0.2140 | 21.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6792 | 67.92% |
| P-glycoprotein inhibitior | - | 0.9011 | 90.11% |
| P-glycoprotein substrate | - | 0.9256 | 92.56% |
| CYP3A4 substrate | - | 0.6225 | 62.25% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9695 | 96.95% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.9494 | 94.94% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | + | 0.6661 | 66.61% |
| CYP2C8 inhibition | - | 0.9860 | 98.60% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6215 | 62.15% |
| Carcinogenicity (trinary) | Non-required | 0.7467 | 74.67% |
| Eye corrosion | + | 0.9546 | 95.46% |
| Eye irritation | + | 0.8693 | 86.93% |
| Skin irritation | + | 0.6251 | 62.51% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4049 | 40.49% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | + | 0.8967 | 89.67% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6012 | 60.12% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8169 | 81.69% |
| Acute Oral Toxicity (c) | III | 0.7197 | 71.97% |
| Estrogen receptor binding | - | 0.7457 | 74.57% |
| Androgen receptor binding | - | 0.8831 | 88.31% |
| Thyroid receptor binding | + | 0.6768 | 67.68% |
| Glucocorticoid receptor binding | - | 0.5425 | 54.25% |
| Aromatase binding | - | 0.7909 | 79.09% |
| PPAR gamma | + | 0.8789 | 87.89% |
| Honey bee toxicity | - | 0.9832 | 98.32% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9580 | 95.80% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.96% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.45% | 96.47% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 89.09% | 92.26% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.96% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.87% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.11% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.50% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.48% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.78% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71371114 |
| LOTUS | LTS0012097 |
| wikiData | Q105182330 |