12-Methyltetradecan-3-one
| Internal ID | c3bfda84-d900-429c-8104-3ab8f79b17f9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 12-methyltetradecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H30O/c1-4-14(3)12-10-8-6-7-9-11-13-15(16)5-2/h14H,4-13H2,1-3H3 |
| InChI Key | BJMPFGXIEIFMRY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H30O |
| Molecular Weight | 226.40 g/mol |
| Exact Mass | 226.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.9254 | 92.54% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4185 | 41.85% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4524 | 45.24% |
| P-glycoprotein inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein substrate | - | 0.8573 | 85.73% |
| CYP3A4 substrate | - | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.7682 | 76.82% |
| CYP3A4 inhibition | - | 0.9763 | 97.63% |
| CYP2C9 inhibition | - | 0.9313 | 93.13% |
| CYP2C19 inhibition | - | 0.9556 | 95.56% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | + | 0.6354 | 63.54% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.8654 | 86.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7381 | 73.81% |
| Eye corrosion | + | 0.9685 | 96.85% |
| Eye irritation | + | 0.9762 | 97.62% |
| Skin irritation | + | 0.6545 | 65.45% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | + | 0.9015 | 90.15% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.9832 | 98.32% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6200 | 62.00% |
| Acute Oral Toxicity (c) | III | 0.7838 | 78.38% |
| Estrogen receptor binding | - | 0.8445 | 84.45% |
| Androgen receptor binding | - | 0.8841 | 88.41% |
| Thyroid receptor binding | - | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | - | 0.8211 | 82.11% |
| Aromatase binding | - | 0.7870 | 78.70% |
| PPAR gamma | - | 0.5845 | 58.45% |
| Honey bee toxicity | - | 0.9772 | 97.72% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5476 | 54.76% |
| Fish aquatic toxicity | + | 0.7995 | 79.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.21% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.21% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.49% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.54% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.01% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.95% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.60% | 96.47% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.45% | 95.00% |
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 | 139584723 |
| LOTUS | LTS0211689 |
| wikiData | Q77374688 |