2-Methyltridec-2-en-4-one
| Internal ID | 7ea70e23-0045-4cc1-9c26-d55e1df02c49 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | 2-methyltridec-2-en-4-one |
| SMILES (Canonical) | CCCCCCCCCC(=O)C=C(C)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)C=C(C)C |
| InChI | InChI=1S/C14H26O/c1-4-5-6-7-8-9-10-11-14(15)12-13(2)3/h12H,4-11H2,1-3H3 |
| InChI Key | MHMPYFBKZUSOQX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H26O |
| Molecular Weight | 210.36 g/mol |
| Exact Mass | 210.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| n-nonylisocrotyl ketone |
| SCHEMBL17867061 |
| MHMPYFBKZUSOQX-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9744 | 97.44% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.3510 | 35.10% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4607 | 46.07% |
| P-glycoprotein inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein substrate | - | 0.9212 | 92.12% |
| CYP3A4 substrate | - | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.9541 | 95.41% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | + | 0.5632 | 56.32% |
| CYP2C8 inhibition | - | 0.9470 | 94.70% |
| CYP inhibitory promiscuity | - | 0.6455 | 64.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | + | 0.6162 | 61.62% |
| Eye irritation | + | 0.9530 | 95.30% |
| Skin irritation | + | 0.7207 | 72.07% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5183 | 51.83% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | + | 0.9400 | 94.00% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5498 | 54.98% |
| Acute Oral Toxicity (c) | III | 0.7168 | 71.68% |
| Estrogen receptor binding | - | 0.7848 | 78.48% |
| Androgen receptor binding | - | 0.7403 | 74.03% |
| Thyroid receptor binding | - | 0.6438 | 64.38% |
| Glucocorticoid receptor binding | - | 0.6005 | 60.05% |
| Aromatase binding | - | 0.8195 | 81.95% |
| PPAR gamma | + | 0.6311 | 63.11% |
| Honey bee toxicity | - | 0.9866 | 98.66% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7918 | 79.18% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 | 95.12% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.16% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.29% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.64% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.54% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.71% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.05% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.79% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.39% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.81% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.43% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.28% | 97.21% |
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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| PubChem | 86107504 |
| LOTUS | LTS0248928 |
| wikiData | Q77380063 |