Pyrrolizixenamide B
| Internal ID | 39af2d84-b1a1-4a0b-aa4e-32e8a127039f |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-(1-oxo-5,6,7,8-tetrahydropyrrolizin-3-yl)heptanamide |
| SMILES (Canonical) | CCCCCCC(=O)NC1=CC(=O)C2N1CCC2 |
| SMILES (Isomeric) | CCCCCCC(=O)NC1=CC(=O)C2N1CCC2 |
| InChI | InChI=1S/C14H22N2O2/c1-2-3-4-5-8-14(18)15-13-10-12(17)11-7-6-9-16(11)13/h10-11H,2-9H2,1H3,(H,15,18) |
| InChI Key | UFVWSJNNLNZLOT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H22N2O2 |
| Molecular Weight | 250.34 g/mol |
| Exact Mass | 250.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7447 | 74.47% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4277 | 42.77% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7916 | 79.16% |
| P-glycoprotein inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein substrate | + | 0.5524 | 55.24% |
| CYP3A4 substrate | + | 0.5561 | 55.61% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.9245 | 92.45% |
| CYP2C9 inhibition | - | 0.7442 | 74.42% |
| CYP2C19 inhibition | - | 0.6435 | 64.35% |
| CYP2D6 inhibition | - | 0.9042 | 90.42% |
| CYP1A2 inhibition | - | 0.7315 | 73.15% |
| CYP2C8 inhibition | - | 0.8623 | 86.23% |
| CYP inhibitory promiscuity | - | 0.6478 | 64.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5695 | 56.95% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.8987 | 89.87% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6866 | 68.66% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6139 | 61.39% |
| skin sensitisation | - | 0.8672 | 86.72% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6749 | 67.49% |
| Estrogen receptor binding | - | 0.6260 | 62.60% |
| Androgen receptor binding | + | 0.6426 | 64.26% |
| Thyroid receptor binding | - | 0.5864 | 58.64% |
| Glucocorticoid receptor binding | + | 0.6283 | 62.83% |
| Aromatase binding | - | 0.7763 | 77.63% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.9896 | 98.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8393 | 83.93% |
| Fish aquatic toxicity | + | 0.6611 | 66.11% |
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 | 98.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.06% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.04% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.46% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.26% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.86% | 95.62% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.61% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.12% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.00% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.65% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.49% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.54% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.66% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.35% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 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 | 139584196 |
| LOTUS | LTS0268924 |
| wikiData | Q77280757 |