Pyrrolizixenamide A
| Internal ID | 3a5d4193-e245-4fe1-9619-fd8de25c019e |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-(1-oxo-5,6,7,8-tetrahydropyrrolizin-3-yl)hexanamide |
| SMILES (Canonical) | CCCCCC(=O)NC1=CC(=O)C2N1CCC2 |
| SMILES (Isomeric) | CCCCCC(=O)NC1=CC(=O)C2N1CCC2 |
| InChI | InChI=1S/C13H20N2O2/c1-2-3-4-7-13(17)14-12-9-11(16)10-6-5-8-15(10)12/h9-10H,2-8H2,1H3,(H,14,17) |
| InChI Key | UBNNPLDHPRBMNV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H20N2O2 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8003 | 80.03% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4422 | 44.22% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8206 | 82.06% |
| P-glycoprotein inhibitior | - | 0.9704 | 97.04% |
| P-glycoprotein substrate | + | 0.5434 | 54.34% |
| CYP3A4 substrate | + | 0.5445 | 54.45% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.7570 | 75.70% |
| CYP2C19 inhibition | - | 0.6661 | 66.61% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.6917 | 69.17% |
| CYP2C8 inhibition | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.6551 | 65.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5712 | 57.12% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6264 | 62.64% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4942 | 49.42% |
| Acute Oral Toxicity (c) | III | 0.6697 | 66.97% |
| Estrogen receptor binding | - | 0.5405 | 54.05% |
| Androgen receptor binding | + | 0.6239 | 62.39% |
| Thyroid receptor binding | - | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | + | 0.7034 | 70.34% |
| Aromatase binding | - | 0.8019 | 80.19% |
| PPAR gamma | + | 0.6645 | 66.45% |
| Honey bee toxicity | - | 0.9901 | 99.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6468 | 64.68% |
| Fish aquatic toxicity | - | 0.5085 | 50.85% |
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 | 98.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.95% | 89.63% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.48% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.10% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.00% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.28% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.76% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.25% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.09% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.45% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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 | 139585551 |
| LOTUS | LTS0126711 |
| wikiData | Q77425016 |