2-Hexenyl-5-nonyl-pyrrolidine
| Internal ID | f381b3d7-3c9d-49d1-829d-a26536070a59 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | 2-hex-1-enyl-5-nonylpyrrolidine |
| SMILES (Canonical) | CCCCCCCCCC1CCC(N1)C=CCCCC |
| SMILES (Isomeric) | CCCCCCCCCC1CCC(N1)C=CCCCC |
| InChI | InChI=1S/C19H37N/c1-3-5-7-9-10-11-13-15-19-17-16-18(20-19)14-12-8-6-4-2/h12,14,18-20H,3-11,13,15-17H2,1-2H3 |
| InChI Key | TUCMIILWXIWYHM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H37N |
| Molecular Weight | 279.50 g/mol |
| Exact Mass | 279.292600184 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7090 | 70.90% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7618 | 76.18% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5313 | 53.13% |
| P-glycoprotein inhibitior | - | 0.8375 | 83.75% |
| P-glycoprotein substrate | - | 0.5699 | 56.99% |
| CYP3A4 substrate | - | 0.5056 | 50.56% |
| CYP2C9 substrate | + | 0.5718 | 57.18% |
| CYP2D6 substrate | + | 0.4502 | 45.02% |
| CYP3A4 inhibition | - | 0.9617 | 96.17% |
| CYP2C9 inhibition | - | 0.8209 | 82.09% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.7682 | 76.82% |
| CYP1A2 inhibition | - | 0.5495 | 54.95% |
| CYP2C8 inhibition | - | 0.7610 | 76.10% |
| CYP inhibitory promiscuity | - | 0.6529 | 65.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | + | 0.6437 | 64.37% |
| Eye irritation | - | 0.6194 | 61.94% |
| Skin irritation | + | 0.6088 | 60.88% |
| Skin corrosion | + | 0.6706 | 67.06% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4286 | 42.86% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5576 | 55.76% |
| skin sensitisation | - | 0.6623 | 66.23% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6131 | 61.31% |
| Acute Oral Toxicity (c) | III | 0.5393 | 53.93% |
| Estrogen receptor binding | - | 0.6330 | 63.30% |
| Androgen receptor binding | - | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | - | 0.6958 | 69.58% |
| Aromatase binding | - | 0.6540 | 65.40% |
| PPAR gamma | + | 0.7219 | 72.19% |
| Honey bee toxicity | - | 0.9470 | 94.70% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8353 | 83.53% |
| Fish aquatic toxicity | + | 0.9428 | 94.28% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.92% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.64% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.61% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.39% | 97.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.51% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.69% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 89.63% | 94.55% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.13% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.87% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.71% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.87% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.83% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.92% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.32% | 99.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.28% | 95.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.70% | 89.63% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.04% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.62% | 91.11% |
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 | 57202270 |
| LOTUS | LTS0108814 |
| wikiData | Q105264665 |