(E)-14-methylhexadec-9-enoic acid
| Internal ID | 692e0c48-b4c4-4236-be5a-5c855f8deed2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E)-14-methylhexadec-9-enoic acid |
| SMILES (Canonical) | CCC(C)CCCC=CCCCCCCCC(=O)O |
| SMILES (Isomeric) | CCC(C)CCC/C=C/CCCCCCCC(=O)O |
| InChI | InChI=1S/C17H32O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h6,8,16H,3-5,7,9-15H2,1-2H3,(H,18,19)/b8-6+ |
| InChI Key | JSOOUDKFWVPPEF-SOFGYWHQSA-N |
| Popularity | 1 reference 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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8261 | 82.61% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4410 | 44.10% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.7801 | 78.01% |
| OATP1B3 inhibitior | - | 0.4479 | 44.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7237 | 72.37% |
| P-glycoprotein inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein substrate | - | 0.9086 | 90.86% |
| CYP3A4 substrate | - | 0.6306 | 63.06% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9143 | 91.43% |
| CYP2C9 inhibition | - | 0.8888 | 88.88% |
| CYP2C19 inhibition | - | 0.9499 | 94.99% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | + | 0.8626 | 86.26% |
| CYP2C8 inhibition | - | 0.9652 | 96.52% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7208 | 72.08% |
| Eye corrosion | + | 0.9358 | 93.58% |
| Eye irritation | + | 0.7139 | 71.39% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | - | 0.8306 | 83.06% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | + | 0.9117 | 91.17% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7519 | 75.19% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8152 | 81.52% |
| Acute Oral Toxicity (c) | IV | 0.5372 | 53.72% |
| Estrogen receptor binding | - | 0.7677 | 76.77% |
| Androgen receptor binding | - | 0.8457 | 84.57% |
| Thyroid receptor binding | + | 0.7676 | 76.76% |
| Glucocorticoid receptor binding | - | 0.5725 | 57.25% |
| Aromatase binding | - | 0.8058 | 80.58% |
| PPAR gamma | + | 0.8738 | 87.38% |
| Honey bee toxicity | - | 0.9873 | 98.73% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 | 97.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 89.96% | 92.26% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.25% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.68% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.31% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.88% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.73% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.91% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.38% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 121434196 |
| LOTUS | LTS0137667 |
| wikiData | Q105134483 |