Piperidine, 1-(1-oxo-3-phenyl-2-propenyl)-
| Internal ID | 706d3d79-0460-41e4-b84d-b0af34415988 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | 3-phenyl-1-piperidin-1-ylprop-2-en-1-one |
| SMILES (Canonical) | C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 |
| SMILES (Isomeric) | C1CCN(CC1)C(=O)C=CC2=CC=CC=C2 |
| InChI | InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 |
| InChI Key | KNOXUMZPTHELAO-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C14H17NO |
| Molecular Weight | 215.29 g/mol |
| Exact Mass | 215.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| MLS002638142 |
| cinnamoylpiperidine |
| 1-cinnamoyl piperidine |
| CBDivE_013760 |
| CHEMBL1703375 |
| KNOXUMZPTHELAO-UHFFFAOYSA-N |
| HMS3093I04 |
| NCI60_000099 |
| SMR001547632 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.9238 | 92.38% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4447 | 44.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9683 | 96.83% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein substrate | - | 0.9547 | 95.47% |
| CYP3A4 substrate | - | 0.7247 | 72.47% |
| CYP2C9 substrate | - | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.8309 | 83.09% |
| CYP3A4 inhibition | - | 0.7406 | 74.06% |
| CYP2C9 inhibition | - | 0.5971 | 59.71% |
| CYP2C19 inhibition | + | 0.8722 | 87.22% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.5643 | 56.43% |
| CYP2C8 inhibition | - | 0.8579 | 85.79% |
| CYP inhibitory promiscuity | + | 0.6363 | 63.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5375 | 53.75% |
| Eye corrosion | - | 0.9230 | 92.30% |
| Eye irritation | + | 0.8128 | 81.28% |
| Skin irritation | + | 0.6048 | 60.48% |
| Skin corrosion | - | 0.8661 | 86.61% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7294 | 72.94% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6118 | 61.18% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | - | 0.6674 | 66.74% |
| Androgen receptor binding | + | 0.5888 | 58.88% |
| Thyroid receptor binding | - | 0.6071 | 60.71% |
| Glucocorticoid receptor binding | - | 0.7217 | 72.17% |
| Aromatase binding | + | 0.8062 | 80.62% |
| PPAR gamma | - | 0.7737 | 77.37% |
| Honey bee toxicity | - | 0.9802 | 98.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5332 | 53.32% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.27% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.39% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.52% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.32% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.98% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 223147 |
| NPASS | NPC305602 |
| LOTUS | LTS0108963 |
| wikiData | Q105143500 |