2-Heptyl-5-(5-hexenyl)pyrrolidine
| Internal ID | 0eec5a24-7230-40de-9a49-4cc6bb2b2862 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | 2-heptyl-5-hex-5-enylpyrrolidine |
| SMILES (Canonical) | CCCCCCCC1CCC(N1)CCCCC=C |
| SMILES (Isomeric) | CCCCCCCC1CCC(N1)CCCCC=C |
| InChI | InChI=1S/C17H33N/c1-3-5-7-9-11-13-17-15-14-16(18-17)12-10-8-6-4-2/h4,16-18H,2-3,5-15H2,1H3 |
| InChI Key | HVDZSXDKJFZLAK-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| HVDZSXDKJFZLAK-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7209 | 72.09% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.7533 | 75.33% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6391 | 63.91% |
| P-glycoprotein inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein substrate | - | 0.6870 | 68.70% |
| CYP3A4 substrate | - | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9610 | 96.10% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.8012 | 80.12% |
| CYP1A2 inhibition | - | 0.5290 | 52.90% |
| CYP2C8 inhibition | - | 0.7021 | 70.21% |
| CYP inhibitory promiscuity | - | 0.6563 | 65.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | + | 0.6351 | 63.51% |
| Eye irritation | - | 0.5380 | 53.80% |
| Skin irritation | + | 0.6166 | 61.66% |
| Skin corrosion | + | 0.6264 | 62.64% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4493 | 44.93% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5099 | 50.99% |
| skin sensitisation | - | 0.6712 | 67.12% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6179 | 61.79% |
| Acute Oral Toxicity (c) | III | 0.6304 | 63.04% |
| Estrogen receptor binding | - | 0.5864 | 58.64% |
| Androgen receptor binding | - | 0.7283 | 72.83% |
| Thyroid receptor binding | + | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | - | 0.6787 | 67.87% |
| Aromatase binding | - | 0.6922 | 69.22% |
| PPAR gamma | - | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.9287 | 92.87% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9692 | 96.92% |
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 | 95.22% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.65% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.64% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.84% | 90.24% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.68% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.66% | 97.79% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.26% | 94.55% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.79% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.00% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.99% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.82% | 100.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 88.26% | 85.40% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.68% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.28% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.39% | 89.34% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.75% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.83% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.30% | 95.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.89% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.86% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.61% | 89.63% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.52% | 97.64% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.45% | 99.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.87% | 92.88% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.98% | 85.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.87% | 96.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.87% | 95.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.55% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.07% | 93.99% |
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 | 592536 |
| LOTUS | LTS0050099 |
| wikiData | Q105034195 |