(E)-2-(hydroxymethyl)-N-[(8R)-8-hydroxy-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]pent-2-enamide
| Internal ID | ba1c00d3-12a1-44b6-9941-80d135421972 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | (E)-2-(hydroxymethyl)-N-[(8R)-8-hydroxy-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]pent-2-enamide |
| SMILES (Canonical) | CCC=C(CO)C(=O)NC1=CC(=O)C2(N1CCC2)O |
| SMILES (Isomeric) | CC/C=C(\CO)/C(=O)NC1=CC(=O)[C@]2(N1CCC2)O |
| InChI | InChI=1S/C13H18N2O4/c1-2-4-9(8-16)12(18)14-11-7-10(17)13(19)5-3-6-15(11)13/h4,7,16,19H,2-3,5-6,8H2,1H3,(H,14,18)/b9-4+/t13-/m1/s1 |
| InChI Key | LUVZWNPQQODVBE-QGQQYVBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18N2O4 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (E)-2-(hydroxymethyl)-N-[(8R)-8-hydroxy-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]pent-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/e-2-hydroxymethyl-n-8r-8-hydroxy-1-oxo-67-dihydro-5h-pyrrolizin-3-ylpent-2-enamide.jpg "2D Structure of (E)-2-(hydroxymethyl)-N-[(8R)-8-hydroxy-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]pent-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8501 | 85.01% |
| Caco-2 | + | 0.5506 | 55.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8084 | 80.84% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6104 | 61.04% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.5550 | 55.50% |
| CYP3A4 substrate | + | 0.5496 | 54.96% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.9931 | 99.31% |
| CYP2C9 inhibition | - | 0.8441 | 84.41% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.9344 | 93.44% |
| CYP inhibitory promiscuity | - | 0.8949 | 89.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6088 | 60.88% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6795 | 67.95% |
| Acute Oral Toxicity (c) | III | 0.5895 | 58.95% |
| Estrogen receptor binding | - | 0.7345 | 73.45% |
| Androgen receptor binding | + | 0.6705 | 67.05% |
| Thyroid receptor binding | + | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | + | 0.6877 | 68.77% |
| Aromatase binding | - | 0.7184 | 71.84% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8024 | 80.24% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.23% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.01% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.07% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.31% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.67% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.02% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.33% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.16% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.72% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.42% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104964 |
| LOTUS | LTS0058333 |
| wikiData | Q105157672 |