N-(5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-2-methylbut-2-enamide
| Internal ID | df565c28-6b06-4614-8f39-8e19464e505b |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-(5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-2-methylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N2O2/c1-5-9(2)13(18)15-12-8-11(17)14(4)7-6-10(3)16(12)14/h5,8,10H,6-7H2,1-4H3,(H,15,18) |
| InChI Key | RAMNPSVQNJYJDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20N2O2 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.8408 | 84.08% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3818 | 38.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.8472 | 84.72% |
| OCT2 inhibitior | - | 0.7294 | 72.94% |
| BSEP inhibitior | - | 0.5824 | 58.24% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.6298 | 62.98% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9257 | 92.57% |
| CYP2C9 inhibition | - | 0.5689 | 56.89% |
| CYP2C19 inhibition | - | 0.5542 | 55.42% |
| CYP2D6 inhibition | - | 0.8727 | 87.27% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | - | 0.8986 | 89.86% |
| CYP inhibitory promiscuity | - | 0.5226 | 52.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4745 | 47.45% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.9910 | 99.10% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.8818 | 88.18% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6431 | 64.31% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7064 | 70.64% |
| skin sensitisation | - | 0.8287 | 82.87% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | - | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | - | 0.5112 | 51.12% |
| Aromatase binding | - | 0.6270 | 62.70% |
| PPAR gamma | - | 0.5076 | 50.76% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4281 | 42.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.43% | 91.19% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 85.40% | 98.57% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.91% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.64% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.53% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.04% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.17% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.33% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163021697 |
| LOTUS | LTS0198476 |
| wikiData | Q104196414 |