8-(1-ethoxyethoxy)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
| Internal ID | ef04cebd-b836-40cc-96c3-699ca082f046 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones |
| IUPAC Name | 8-(1-ethoxyethoxy)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one |
| SMILES (Canonical) | CCOC(C)OC12CCCN1C(=O)CC2 |
| SMILES (Isomeric) | CCOC(C)OC12CCCN1C(=O)CC2 |
| InChI | InChI=1S/C11H19NO3/c1-3-14-9(2)15-11-6-4-8-12(11)10(13)5-7-11/h9H,3-8H2,1-2H3 |
| InChI Key | WOPZDEKOVJWRRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19NO3 |
| Molecular Weight | 213.27 g/mol |
| Exact Mass | 213.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | + | 0.8743 | 87.43% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4851 | 48.51% |
| OATP2B1 inhibitior | - | 0.8433 | 84.33% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8596 | 85.96% |
| P-glycoprotein inhibitior | - | 0.9594 | 95.94% |
| P-glycoprotein substrate | - | 0.8763 | 87.63% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.7427 | 74.27% |
| CYP2D6 inhibition | - | 0.8608 | 86.08% |
| CYP1A2 inhibition | - | 0.6425 | 64.25% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.6934 | 69.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | + | 0.5521 | 55.21% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9050 | 90.50% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5958 | 59.58% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5644 | 56.44% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6927 | 69.27% |
| Estrogen receptor binding | - | 0.7221 | 72.21% |
| Androgen receptor binding | - | 0.5942 | 59.42% |
| Thyroid receptor binding | - | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | - | 0.6559 | 65.59% |
| Aromatase binding | - | 0.7214 | 72.14% |
| PPAR gamma | - | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5720 | 57.20% |
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 | 97.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.77% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.28% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.78% | 90.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.18% | 92.12% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.53% | 95.34% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.48% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.79% | 96.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.60% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.69% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.88% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15102596 |
| LOTUS | LTS0043581 |
| wikiData | Q105309637 |