12-Methyltetradec-3-enenitrile
| Internal ID | 898c02ab-4d50-4c7c-af84-9bd38db3afe8 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles |
| IUPAC Name | 12-methyltetradec-3-enenitrile |
| SMILES (Canonical) | CCC(C)CCCCCCCC=CCC#N |
| SMILES (Isomeric) | CCC(C)CCCCCCCC=CCC#N |
| InChI | InChI=1S/C15H27N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h8,10,15H,3-7,9,11-13H2,1-2H3 |
| InChI Key | MCWXJMCJFPSWBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27N |
| Molecular Weight | 221.38 g/mol |
| Exact Mass | 221.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 23.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.9333 | 93.33% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4882 | 48.82% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5178 | 51.78% |
| P-glycoprotein inhibitior | - | 0.9097 | 90.97% |
| P-glycoprotein substrate | - | 0.8525 | 85.25% |
| CYP3A4 substrate | - | 0.5597 | 55.97% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7622 | 76.22% |
| CYP3A4 inhibition | - | 0.9730 | 97.30% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.9068 | 90.68% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | + | 0.5556 | 55.56% |
| CYP2C8 inhibition | - | 0.9268 | 92.68% |
| CYP inhibitory promiscuity | - | 0.5954 | 59.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6925 | 69.25% |
| Eye corrosion | + | 0.9575 | 95.75% |
| Eye irritation | + | 0.5927 | 59.27% |
| Skin irritation | + | 0.8266 | 82.66% |
| Skin corrosion | - | 0.8894 | 88.94% |
| Ames mutagenesis | - | 0.8291 | 82.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7020 | 70.20% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5289 | 52.89% |
| skin sensitisation | + | 0.8955 | 89.55% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5123 | 51.23% |
| Acute Oral Toxicity (c) | IV | 0.4440 | 44.40% |
| Estrogen receptor binding | - | 0.6793 | 67.93% |
| Androgen receptor binding | - | 0.8064 | 80.64% |
| Thyroid receptor binding | + | 0.6592 | 65.92% |
| Glucocorticoid receptor binding | - | 0.7410 | 74.10% |
| Aromatase binding | - | 0.7143 | 71.43% |
| PPAR gamma | - | 0.5765 | 57.65% |
| Honey bee toxicity | - | 0.8720 | 87.20% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9675 | 96.75% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.26% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 92.34% | 90.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.03% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.77% | 92.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.50% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.85% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.78% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.04% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.97% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.36% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.93% | 93.99% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.85% | 92.51% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.36% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.95% | 93.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.79% | 89.92% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.70% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.86% | 97.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.30% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814667 |
| LOTUS | LTS0005744 |
| wikiData | Q104171568 |