13-Methylpentadec-8-en-2-one
| Internal ID | cbd9033d-5b37-46f3-87f5-813c0c91887a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (Z)-13-methylpentadec-8-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17/h5,7,15H,4,6,8-14H2,1-3H3/b7-5- |
| InChI Key | JGSKBIBNWYDXMK-ALCCZGGFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H30O |
| Molecular Weight | 238.41 g/mol |
| Exact Mass | 238.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.9188 | 91.88% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.4999 | 49.99% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6690 | 66.90% |
| P-glycoprotein inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein substrate | - | 0.8529 | 85.29% |
| CYP3A4 substrate | - | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.8065 | 80.65% |
| CYP3A4 inhibition | - | 0.9671 | 96.71% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.9421 | 94.21% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | + | 0.7314 | 73.14% |
| CYP2C8 inhibition | - | 0.9682 | 96.82% |
| CYP inhibitory promiscuity | - | 0.7642 | 76.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | + | 0.9137 | 91.37% |
| Eye irritation | + | 0.8092 | 80.92% |
| Skin irritation | + | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3689 | 36.89% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | + | 0.9472 | 94.72% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6859 | 68.59% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | - | 0.8422 | 84.22% |
| Androgen receptor binding | - | 0.8840 | 88.40% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | - | 0.7089 | 70.89% |
| Aromatase binding | - | 0.7607 | 76.07% |
| PPAR gamma | - | 0.4900 | 49.00% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5176 | 51.76% |
| Fish aquatic toxicity | + | 0.9101 | 91.01% |
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 | 96.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.46% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.59% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.08% | 96.47% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.09% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.56% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.45% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.00% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.63% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.33% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.82% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.65% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.54% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587694 |
| LOTUS | LTS0208459 |
| wikiData | Q77572077 |