2-Dodeca-3,5-dienyl-1-ethylpyrrolidine
| Internal ID | 47c448f9-ad53-4b65-90c2-a788bed68998 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 2-dodeca-3,5-dienyl-1-ethylpyrrolidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(18)4-2/h9-12,18H,3-8,13-17H2,1-2H3 |
| InChI Key | HYHSNERERATHEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H33N |
| Molecular Weight | 263.50 g/mol |
| Exact Mass | 263.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.9704 | 97.04% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6160 | 61.60% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5755 | 57.55% |
| P-glycoprotein inhibitior | - | 0.8820 | 88.20% |
| P-glycoprotein substrate | - | 0.6792 | 67.92% |
| CYP3A4 substrate | - | 0.5778 | 57.78% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | + | 0.5151 | 51.51% |
| CYP3A4 inhibition | - | 0.9765 | 97.65% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.6357 | 63.57% |
| CYP2D6 inhibition | - | 0.6599 | 65.99% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | - | 0.8532 | 85.32% |
| CYP inhibitory promiscuity | - | 0.8382 | 83.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | + | 0.7232 | 72.32% |
| Eye irritation | - | 0.5452 | 54.52% |
| Skin irritation | + | 0.5394 | 53.94% |
| Skin corrosion | + | 0.7113 | 71.13% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7598 | 75.98% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5402 | 54.02% |
| skin sensitisation | - | 0.9000 | 90.00% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | III | 0.4688 | 46.88% |
| Estrogen receptor binding | - | 0.7332 | 73.32% |
| Androgen receptor binding | - | 0.6705 | 67.05% |
| Thyroid receptor binding | + | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.6952 | 69.52% |
| Aromatase binding | - | 0.6523 | 65.23% |
| PPAR gamma | - | 0.5281 | 52.81% |
| Honey bee toxicity | - | 0.9760 | 97.60% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8353 | 83.53% |
| Fish aquatic toxicity | + | 0.9113 | 91.13% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.58% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 97.05% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.43% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.71% | 92.86% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.43% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.96% | 82.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.30% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 90.78% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.46% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.12% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.12% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.63% | 95.58% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 88.32% | 90.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.49% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.22% | 90.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.72% | 90.24% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.96% | 92.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.40% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.64% | 98.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.31% | 95.51% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.13% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.84% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.48% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.45% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.73% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.46% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.37% | 93.56% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 81.16% | 93.90% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.41% | 97.47% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.09% | 91.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163090419 |
| LOTUS | LTS0224360 |
| wikiData | Q105035325 |