N-(1-cinnamoylpyrrolidin-2-yl)cinnamamide
| Internal ID | 70ebf2a1-60fc-441c-8cb2-d0b1829548a0 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (E)-3-phenyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22N2O2/c25-21(15-13-18-8-3-1-4-9-18)23-20-12-7-17-24(20)22(26)16-14-19-10-5-2-6-11-19/h1-6,8-11,13-16,20H,7,12,17H2,(H,23,25)/b15-13+,16-14+/t20-/m1/s1 |
| InChI Key | QHBPFJPKVKHSTI-SHPGUDKDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22N2O2 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (E)-3-phenyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide |
| (E)-3-phenyl-N-((2R)-1-((E)-3-phenylprop-2-enoyl)pyrrolidin-2-yl)prop-2-enamide |
| RefChem:161446 |
| CHEBI:217917 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.6811 | 68.11% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | + | 0.6072 | 60.72% |
| P-glycoprotein substrate | - | 0.8327 | 83.27% |
| CYP3A4 substrate | - | 0.5800 | 58.00% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8280 | 82.80% |
| CYP3A4 inhibition | + | 0.5937 | 59.37% |
| CYP2C9 inhibition | - | 0.7520 | 75.20% |
| CYP2C19 inhibition | - | 0.5960 | 59.60% |
| CYP2D6 inhibition | - | 0.8575 | 85.75% |
| CYP1A2 inhibition | - | 0.7491 | 74.91% |
| CYP2C8 inhibition | - | 0.6918 | 69.18% |
| CYP inhibitory promiscuity | - | 0.5247 | 52.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5527 | 55.27% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9168 | 91.68% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5444 | 54.44% |
| skin sensitisation | - | 0.9242 | 92.42% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7401 | 74.01% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | + | 0.6508 | 65.08% |
| Androgen receptor binding | + | 0.7857 | 78.57% |
| Thyroid receptor binding | - | 0.7072 | 70.72% |
| Glucocorticoid receptor binding | - | 0.6584 | 65.84% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | - | 0.6594 | 65.94% |
| Honey bee toxicity | - | 0.9471 | 94.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8936 | 89.36% |
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 | 94.15% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.87% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.57% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.65% | 99.23% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.02% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.75% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.64% | 92.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.34% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591252 |
| LOTUS | LTS0275076 |
| wikiData | Q105220846 |