7-(chloromethylidene)-N-(2-phenylethyl)dec-4-enamide
| Internal ID | 6f802aa9-f0aa-4677-b0d5-d5414722fe95 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 7-(chloromethylidene)-N-(2-phenylethyl)dec-4-enamide |
| SMILES (Canonical) | CCCC(=CCl)CC=CCCC(=O)NCCC1=CC=CC=C1 |
| SMILES (Isomeric) | CCCC(=CCl)CC=CCCC(=O)NCCC1=CC=CC=C1 |
| InChI | InChI=1S/C19H26ClNO/c1-2-9-18(16-20)12-7-4-8-13-19(22)21-15-14-17-10-5-3-6-11-17/h3-7,10-11,16H,2,8-9,12-15H2,1H3,(H,21,22) |
| InChI Key | OJYMBSRQFFWVDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26ClNO |
| Molecular Weight | 319.90 g/mol |
| Exact Mass | 319.1702921 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5398 | 53.98% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4470 | 44.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7751 | 77.51% |
| P-glycoprotein inhibitior | - | 0.6191 | 61.91% |
| P-glycoprotein substrate | + | 0.5841 | 58.41% |
| CYP3A4 substrate | + | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | + | 0.6412 | 64.12% |
| CYP2C9 inhibition | - | 0.5875 | 58.75% |
| CYP2C19 inhibition | - | 0.5255 | 52.55% |
| CYP2D6 inhibition | - | 0.7734 | 77.34% |
| CYP1A2 inhibition | + | 0.7881 | 78.81% |
| CYP2C8 inhibition | + | 0.6204 | 62.04% |
| CYP inhibitory promiscuity | + | 0.5335 | 53.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7456 | 74.56% |
| Carcinogenicity (trinary) | Non-required | 0.6865 | 68.65% |
| Eye corrosion | - | 0.9511 | 95.11% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | - | 0.7773 | 77.73% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8153 | 81.53% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7532 | 75.32% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6183 | 61.83% |
| Acute Oral Toxicity (c) | III | 0.7088 | 70.88% |
| Estrogen receptor binding | + | 0.5408 | 54.08% |
| Androgen receptor binding | - | 0.7208 | 72.08% |
| Thyroid receptor binding | - | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | - | 0.6451 | 64.51% |
| Aromatase binding | - | 0.5052 | 50.52% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.9095 | 90.95% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9088 | 90.88% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.56% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.05% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 87.96% | 86.67% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.27% | 96.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.75% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.58% | 92.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.97% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.29% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.45% | 96.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.33% | 95.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.81% | 89.33% |
| CHEMBL240 | Q12809 | HERG | 80.77% | 89.76% |
| CHEMBL5028 | O14672 | ADAM10 | 80.62% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.40% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76513822 |
| LOTUS | LTS0215660 |
| wikiData | Q104193443 |