N-[(5R,6R,8R)-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide
| Internal ID | 45bd5816-7a27-4a77-850e-9f5a0bcbc007 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-[(5R,6R,8R)-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N2O3/c1-8(2)5-13(19)15-12-6-11(18)14(4)7-10(17)9(3)16(12)14/h5-6,9-10,17H,7H2,1-4H3,(H,15,19)/t9-,10-,14-/m1/s1 |
| InChI Key | JBLCSMUXTAEOFJ-GPCCPHFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20N2O3 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[(5R,6R,8R)-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-5r6r8r-6-hydroxy-58-dimethyl-1-oxo-67-dihydro-5h-pyrrolizin-3-yl-3-methylbut-2-enamide.jpg "2D Structure of N-[(5R,6R,8R)-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.7428 | 74.28% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4745 | 47.45% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5900 | 59.00% |
| P-glycoprotein inhibitior | - | 0.9501 | 95.01% |
| P-glycoprotein substrate | - | 0.5367 | 53.67% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9399 | 93.99% |
| CYP2C9 inhibition | - | 0.6256 | 62.56% |
| CYP2C19 inhibition | - | 0.6593 | 65.93% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.7177 | 71.77% |
| CYP2C8 inhibition | - | 0.9435 | 94.35% |
| CYP inhibitory promiscuity | - | 0.7378 | 73.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5180 | 51.80% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9846 | 98.46% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.8991 | 89.91% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7332 | 73.32% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5564 | 55.64% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.6102 | 61.02% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | - | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6369 | 63.69% |
| PPAR gamma | + | 0.5794 | 57.94% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6722 | 67.22% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.74% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.53% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.29% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.99% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.95% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.08% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.33% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.93% | 89.34% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.46% | 98.57% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.08% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139587064 |
| LOTUS | LTS0022745 |
| wikiData | Q77520636 |