trans-2-Butyl-5-(8-nonenyl)pyrrolidine
| Internal ID | ec8142bc-b8c1-4fda-b0ca-3bc07f906bd7 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | (2S,5S)-2-butyl-5-non-8-enylpyrrolidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H33N/c1-3-5-7-8-9-10-11-13-17-15-14-16(18-17)12-6-4-2/h3,16-18H,1,4-15H2,2H3/t16-,17-/m0/s1 |
| InChI Key | GKPFSNCYXZNWEC-IRXDYDNUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H33N |
| Molecular Weight | 251.50 g/mol |
| Exact Mass | 251.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7793 | 77.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6986 | 69.86% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5410 | 54.10% |
| P-glycoprotein inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein substrate | - | 0.6897 | 68.97% |
| CYP3A4 substrate | - | 0.5483 | 54.83% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9523 | 95.23% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.6941 | 69.41% |
| CYP2D6 inhibition | - | 0.7786 | 77.86% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7069 | 70.69% |
| CYP inhibitory promiscuity | - | 0.6258 | 62.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | + | 0.5896 | 58.96% |
| Eye irritation | - | 0.5433 | 54.33% |
| Skin irritation | + | 0.6017 | 60.17% |
| Skin corrosion | + | 0.5990 | 59.90% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3902 | 39.02% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.5705 | 57.05% |
| Androgen receptor binding | - | 0.7283 | 72.83% |
| Thyroid receptor binding | + | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | - | 0.5229 | 52.29% |
| Aromatase binding | - | 0.6714 | 67.14% |
| PPAR gamma | + | 0.6447 | 64.47% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9598 | 95.98% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.48% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.99% | 97.79% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.32% | 94.55% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.65% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.31% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.80% | 92.86% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 88.14% | 85.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.15% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.58% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.51% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.09% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.02% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.75% | 97.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.69% | 89.34% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.59% | 95.92% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.51% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.83% | 90.08% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 84.49% | 97.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.16% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.00% | 90.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.55% | 99.18% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.52% | 97.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.75% | 92.88% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.79% | 95.51% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.21% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.55% | 97.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.39% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129776162 |
| LOTUS | LTS0133086 |
| wikiData | Q105010178 |