11-Methyl-octadecanoic acid
| Internal ID | 931df5d2-e9d2-42f9-9fac-4826e0f561f3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 11-methyloctadecanoic acid |
| SMILES (Canonical) | CCCCCCCC(C)CCCCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCCCCC(C)CCCCCCCCCC(=O)O |
| InChI | InChI=1S/C19H38O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) |
| InChI Key | XBRZUTLRIVYERP-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C19H38O2 |
| Molecular Weight | 298.50 g/mol |
| Exact Mass | 298.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| 11-methyl-octadecanoic acid |
| 79605-28-0 |
| SCHEMBL1457015 |
| DTXSID00415554 |
| CHEBI:179626 |
| LMFA01020210 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.6455 | 64.55% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 0.8454 | 84.54% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | - | 0.2846 | 28.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6868 | 68.68% |
| P-glycoprotein inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein substrate | - | 0.8964 | 89.64% |
| CYP3A4 substrate | - | 0.6781 | 67.81% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.9602 | 96.02% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | + | 0.7432 | 74.32% |
| CYP2C8 inhibition | - | 0.9845 | 98.45% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7216 | 72.16% |
| Eye corrosion | + | 0.9723 | 97.23% |
| Eye irritation | + | 0.9048 | 90.48% |
| Skin irritation | - | 0.6026 | 60.26% |
| Skin corrosion | - | 0.7533 | 75.33% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6781 | 67.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | + | 0.8864 | 88.64% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6354 | 63.54% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6819 | 68.19% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | - | 0.8022 | 80.22% |
| Androgen receptor binding | - | 0.8447 | 84.47% |
| Thyroid receptor binding | + | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | - | 0.8326 | 83.26% |
| Aromatase binding | - | 0.8666 | 86.66% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.9957 | 99.57% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6510 | 65.10% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 93.11% | 92.26% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.08% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.83% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.23% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.90% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.20% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.65% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.11% | 97.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.78% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.16% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.58% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.40% | 100.00% |
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 | 5312306 |
| LOTUS | LTS0192713 |
| wikiData | Q82224486 |