12-Methyltridec-6-enoic acid
| Internal ID | 33d62539-edad-4f6b-9872-578486fe1b25 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 12-methyltridec-6-enoic acid |
| SMILES (Canonical) | CC(C)CCCCC=CCCCCC(=O)O |
| SMILES (Isomeric) | CC(C)CCCCC=CCCCCC(=O)O |
| InChI | InChI=1S/C14H26O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h3-4,13H,5-12H2,1-2H3,(H,15,16) |
| InChI Key | ILRORJXYYWSFJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H26O2 |
| Molecular Weight | 226.35 g/mol |
| Exact Mass | 226.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.6921 | 69.21% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5633 | 56.33% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | - | 0.2822 | 28.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4902 | 49.02% |
| P-glycoprotein inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.6430 | 64.30% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9611 | 96.11% |
| CYP2C9 inhibition | - | 0.8970 | 89.70% |
| CYP2C19 inhibition | - | 0.9541 | 95.41% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | + | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.9877 | 98.77% |
| CYP inhibitory promiscuity | - | 0.9587 | 95.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6515 | 65.15% |
| Carcinogenicity (trinary) | Non-required | 0.7383 | 73.83% |
| Eye corrosion | + | 0.9385 | 93.85% |
| Eye irritation | + | 0.9241 | 92.41% |
| Skin irritation | + | 0.6154 | 61.54% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6002 | 60.02% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | + | 0.9152 | 91.52% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5169 | 51.69% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8255 | 82.55% |
| Acute Oral Toxicity (c) | III | 0.5896 | 58.96% |
| Estrogen receptor binding | - | 0.7990 | 79.90% |
| Androgen receptor binding | - | 0.9011 | 90.11% |
| Thyroid receptor binding | - | 0.6634 | 66.34% |
| Glucocorticoid receptor binding | - | 0.5392 | 53.92% |
| Aromatase binding | - | 0.7122 | 71.22% |
| PPAR gamma | + | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.9856 | 98.56% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 | 96.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.11% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.37% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.91% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.74% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.12% | 92.26% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.53% | 93.31% |
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 | 163192711 |
| LOTUS | LTS0274169 |
| wikiData | Q105115425 |