(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one
| Internal ID | 6475eb73-5b1a-4d20-9510-4017802d8e1e |
| Taxonomy | Organoheterocyclic compounds > Piperidines > N-acylpiperidines |
| IUPAC Name | (2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h3-4,6-7,10-11,13,16H,2,5,8-9,12,14-15,17-18H2,1H3/b4-3-,7-6-,11-10+,16-13+ |
| InChI Key | TWCMDSRVYIRBCV-NRQSZABTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H29NO |
| Molecular Weight | 287.40 g/mol |
| Exact Mass | 287.224914549 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.7397 | 73.97% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3707 | 37.07% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein inhibitior | - | 0.7333 | 73.33% |
| P-glycoprotein substrate | - | 0.8066 | 80.66% |
| CYP3A4 substrate | - | 0.5689 | 56.89% |
| CYP2C9 substrate | + | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.9841 | 98.41% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.6117 | 61.17% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.6655 | 66.55% |
| CYP2C8 inhibition | - | 0.9302 | 93.02% |
| CYP inhibitory promiscuity | - | 0.7366 | 73.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5652 | 56.52% |
| Eye corrosion | - | 0.7983 | 79.83% |
| Eye irritation | - | 0.6114 | 61.14% |
| Skin irritation | + | 0.5494 | 54.94% |
| Skin corrosion | - | 0.6604 | 66.04% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4165 | 41.65% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8359 | 83.59% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8340 | 83.40% |
| Acute Oral Toxicity (c) | III | 0.6918 | 69.18% |
| Estrogen receptor binding | + | 0.5912 | 59.12% |
| Androgen receptor binding | - | 0.7063 | 70.63% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | - | 0.5688 | 56.88% |
| Aromatase binding | - | 0.5680 | 56.80% |
| PPAR gamma | + | 0.7597 | 75.97% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7742 | 77.42% |
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 | 96.37% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.97% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.84% | 89.63% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 83.13% | 93.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.24% | 94.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.72% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.54% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.53% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11403481 |
| LOTUS | LTS0142013 |
| wikiData | Q105265720 |