3-Methylhexadecanoic acid
| Internal ID | c16619c9-14ae-405e-b301-6acb8f8a178c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 3-methylhexadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19) |
| InChI Key | QGVJAWWHMRGCSA-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C17H34O2 |
| Molecular Weight | 270.50 g/mol |
| Exact Mass | 270.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 3-Methylpalmitic acid |
| 42172-35-0 |
| 3-methyl-hexadecanoic acid |
| Hexadecanoic acid, 3-methyl- |
| 3-Methyl-hexadecansaure |
| SCHEMBL951973 |
| DTXSID70962323 |
| CHEBI:179978 |
| LMFA01020197 |
| A1-51424 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.7948 | 79.48% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5011 | 50.11% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | - | 0.2244 | 22.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4871 | 48.71% |
| P-glycoprotein inhibitior | - | 0.8903 | 89.03% |
| P-glycoprotein substrate | - | 0.8974 | 89.74% |
| CYP3A4 substrate | - | 0.6649 | 66.49% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.9478 | 94.78% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.9645 | 96.45% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | + | 0.6274 | 62.74% |
| CYP2C8 inhibition | - | 0.9861 | 98.61% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6715 | 67.15% |
| Carcinogenicity (trinary) | Non-required | 0.7650 | 76.50% |
| Eye corrosion | + | 0.9834 | 98.34% |
| Eye irritation | + | 0.9320 | 93.20% |
| Skin irritation | + | 0.5928 | 59.28% |
| Skin corrosion | - | 0.7685 | 76.85% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4676 | 46.76% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7353 | 73.53% |
| skin sensitisation | + | 0.8778 | 87.78% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6589 | 65.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.8147 | 81.47% |
| Estrogen receptor binding | - | 0.8543 | 85.43% |
| Androgen receptor binding | - | 0.7117 | 71.17% |
| Thyroid receptor binding | + | 0.7962 | 79.62% |
| Glucocorticoid receptor binding | - | 0.6913 | 69.13% |
| Aromatase binding | - | 0.8395 | 83.95% |
| PPAR gamma | + | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.9937 | 99.37% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5970 | 59.70% |
| Fish aquatic toxicity | + | 0.9065 | 90.65% |
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 | 96.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.13% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.78% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.61% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.28% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.27% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.48% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.31% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.02% | 92.08% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.72% | 97.06% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.09% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.72% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.00% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.92% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.78% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3016330 |
| LOTUS | LTS0027896 |
| wikiData | Q82943980 |