N-(5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbut-2-enamide
| Internal ID | 8af1ccb9-9b22-4852-b605-906e25c5ba34 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-(5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbut-2-enamide |
| SMILES (Canonical) | CC1CCC2(N1C(=CC2=O)NC(=O)C=C(C)C)C |
| SMILES (Isomeric) | CC1CCC2(N1C(=CC2=O)NC(=O)C=C(C)C)C |
| InChI | InChI=1S/C14H20N2O2/c1-9(2)7-13(18)15-12-8-11(17)14(4)6-5-10(3)16(12)14/h7-8,10H,5-6H2,1-4H3,(H,15,18) |
| InChI Key | HPPZJYLVFCHDDX-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 | 2.20 |
| 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 | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.7488 | 74.88% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4409 | 44.09% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8472 | 84.72% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5715 | 57.15% |
| P-glycoprotein inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein substrate | - | 0.5458 | 54.58% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9262 | 92.62% |
| CYP2C9 inhibition | - | 0.5264 | 52.64% |
| CYP2C19 inhibition | - | 0.5496 | 54.96% |
| CYP2D6 inhibition | - | 0.8803 | 88.03% |
| CYP1A2 inhibition | - | 0.5897 | 58.97% |
| CYP2C8 inhibition | - | 0.8902 | 89.02% |
| CYP inhibitory promiscuity | + | 0.5389 | 53.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5024 | 50.24% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9741 | 97.41% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.8687 | 86.87% |
| Ames mutagenesis | - | 0.6523 | 65.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6044 | 60.44% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6814 | 68.14% |
| skin sensitisation | - | 0.8189 | 81.89% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4813 | 48.13% |
| Acute Oral Toxicity (c) | III | 0.5663 | 56.63% |
| Estrogen receptor binding | + | 0.6226 | 62.26% |
| Androgen receptor binding | + | 0.7628 | 76.28% |
| Thyroid receptor binding | - | 0.5444 | 54.44% |
| Glucocorticoid receptor binding | - | 0.5537 | 55.37% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | - | 0.6031 | 60.31% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6652 | 66.52% |
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 | 94.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 87.13% | 98.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.13% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.98% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.98% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.12% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.24% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.09% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.50% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85113238 |
| LOTUS | LTS0255355 |
| wikiData | Q104168134 |