9-Methyl-hexadec-10-enoic acid
| Internal ID | e7650184-0842-4b5e-a98c-2eca78380bbb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 9-methylhexadec-10-enoic acid |
| SMILES (Canonical) | CCCCCC=CC(C)CCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCCC=CC(C)CCCCCCCC(=O)O |
| InChI | InChI=1S/C17H32O2/c1-3-4-5-7-10-13-16(2)14-11-8-6-9-12-15-17(18)19/h10,13,16H,3-9,11-12,14-15H2,1-2H3,(H,18,19) |
| InChI Key | ICUHPGFTAYIVMT-UHFFFAOYSA-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 | 6.50 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 9-methyl-hexadec-10-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7027 | 70.27% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4410 | 44.10% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.7599 | 75.99% |
| OATP1B3 inhibitior | - | 0.4479 | 44.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6748 | 67.48% |
| P-glycoprotein inhibitior | - | 0.8488 | 84.88% |
| P-glycoprotein substrate | - | 0.8918 | 89.18% |
| CYP3A4 substrate | - | 0.6013 | 60.13% |
| 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 | - | 0.9371 | 93.71% |
| 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 | + | 0.6979 | 69.79% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | - | 0.8306 | 83.06% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3960 | 39.60% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | + | 0.9117 | 91.17% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7519 | 75.19% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | IV | 0.5372 | 53.72% |
| Estrogen receptor binding | - | 0.7043 | 70.43% |
| Androgen receptor binding | - | 0.7940 | 79.40% |
| Thyroid receptor binding | + | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | - | 0.6348 | 63.48% |
| Aromatase binding | - | 0.8077 | 80.77% |
| PPAR gamma | + | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.9867 | 98.67% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| 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 | 98.15% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.83% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 94.31% | 92.26% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.86% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.72% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.14% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.59% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.10% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.31% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.27% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.45% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.93% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.23% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.73% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.82% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.33% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.98% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.74% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.36% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.09% | 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 | 73836508 |
| LOTUS | LTS0041831 |
| wikiData | Q104168638 |