11-Methylpentadecanoic acid
| Internal ID | 57650331-5576-40e7-8e1d-84d1fd39ac19 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 11-methylpentadecanoic acid |
| SMILES (Canonical) | CCCCC(C)CCCCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCC(C)CCCCCCCCCC(=O)O |
| InChI | InChI=1S/C16H32O2/c1-3-4-12-15(2)13-10-8-6-5-7-9-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18) |
| InChI Key | QLPMSZTUPLRAOY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H32O2 |
| Molecular Weight | 256.42 g/mol |
| Exact Mass | 256.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7662 | 76.62% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 0.8448 | 84.48% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | - | 0.2846 | 28.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6433 | 64.33% |
| P-glycoprotein inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein substrate | - | 0.9039 | 90.39% |
| CYP3A4 substrate | - | 0.6787 | 67.87% |
| 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 | - | 0.9861 | 98.61% |
| 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 | + | 0.8598 | 85.98% |
| 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 | - | 0.5939 | 59.39% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6354 | 63.54% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6384 | 63.84% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | - | 0.7844 | 78.44% |
| Androgen receptor binding | - | 0.8557 | 85.57% |
| Thyroid receptor binding | + | 0.6113 | 61.13% |
| Glucocorticoid receptor binding | - | 0.8421 | 84.21% |
| Aromatase binding | - | 0.8398 | 83.98% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.9952 | 99.52% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 97.34% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.11% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.95% | 93.56% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 91.33% | 92.26% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.19% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.66% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.89% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.65% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.57% | 85.94% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.85% | 97.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.64% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.64% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.11% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.76% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14298659 |
| LOTUS | LTS0232136 |
| wikiData | Q105223714 |