7-Methylocta-2,4-dienamide
| Internal ID | 11b14b34-3184-4412-a124-7eed95d5a74e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | 7-methylocta-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H15NO/c1-8(2)6-4-3-5-7-9(10)11/h3-5,7-8H,6H2,1-2H3,(H2,10,11) |
| InChI Key | CMXDNZFOOPLNCF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H15NO |
| Molecular Weight | 153.22 g/mol |
| Exact Mass | 153.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 918637-54-4 |
| DTXSID30845421 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8759 | 87.59% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.5096 | 50.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9223 | 92.23% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | - | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 0.5949 | 59.49% |
| CYP2D6 substrate | - | 0.8954 | 89.54% |
| CYP3A4 inhibition | - | 0.9692 | 96.92% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8831 | 88.31% |
| CYP2C8 inhibition | - | 0.9832 | 98.32% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.4153 | 41.53% |
| Eye corrosion | + | 0.8671 | 86.71% |
| Eye irritation | + | 0.8063 | 80.63% |
| Skin irritation | - | 0.7004 | 70.04% |
| Skin corrosion | - | 0.8790 | 87.90% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7126 | 71.26% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6248 | 62.48% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | - | 0.9465 | 94.65% |
| Androgen receptor binding | - | 0.7919 | 79.19% |
| Thyroid receptor binding | - | 0.8406 | 84.06% |
| Glucocorticoid receptor binding | - | 0.7887 | 78.87% |
| Aromatase binding | - | 0.6929 | 69.29% |
| PPAR gamma | - | 0.9367 | 93.67% |
| Honey bee toxicity | - | 0.9630 | 96.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6342 | 63.42% |
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 | 94.80% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.78% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.88% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.65% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.51% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.77% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.64% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.02% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.52% | 87.45% |
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 | 71426669 |
| LOTUS | LTS0228136 |
| wikiData | Q82836732 |