14-Methylpentadec-10-en-2-one
| Internal ID | 2e9510c0-5628-433d-b5d5-04381f475b0a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (Z)-14-methylpentadec-10-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(3)17/h7,9,15H,4-6,8,10-14H2,1-3H3/b9-7- |
| InChI Key | KMDGPWVIQNTLJC-CLFYSBASSA-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 | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8687 | 86.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3557 | 35.57% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5448 | 54.48% |
| P-glycoprotein inhibitior | - | 0.9178 | 91.78% |
| P-glycoprotein substrate | - | 0.8746 | 87.46% |
| CYP3A4 substrate | - | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.8065 | 80.65% |
| CYP3A4 inhibition | - | 0.9764 | 97.64% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.9371 | 93.71% |
| CYP2D6 inhibition | - | 0.9670 | 96.70% |
| CYP1A2 inhibition | + | 0.5571 | 55.71% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.8575 | 85.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.7081 | 70.81% |
| Eye corrosion | + | 0.9267 | 92.67% |
| Eye irritation | + | 0.8708 | 87.08% |
| Skin irritation | + | 0.7935 | 79.35% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6483 | 64.83% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | + | 0.9607 | 96.07% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.9830 | 98.30% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6875 | 68.75% |
| Acute Oral Toxicity (c) | III | 0.7233 | 72.33% |
| Estrogen receptor binding | - | 0.9043 | 90.43% |
| Androgen receptor binding | - | 0.8958 | 89.58% |
| Thyroid receptor binding | + | 0.6613 | 66.13% |
| Glucocorticoid receptor binding | - | 0.7300 | 73.00% |
| Aromatase binding | - | 0.8306 | 83.06% |
| PPAR gamma | + | 0.5856 | 58.56% |
| Honey bee toxicity | - | 0.9639 | 96.39% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5176 | 51.76% |
| Fish aquatic toxicity | + | 0.8935 | 89.35% |
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 | 96.31% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 89.54% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.66% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.32% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.83% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.57% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.16% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.19% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.69% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.58% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.18% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.14% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.55% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584847 |
| LOTUS | LTS0055343 |
| wikiData | Q77376870 |