5-Hex-1-enyl-2-nonylidene-1,3-dihydropyrrole
| Internal ID | a69c2b37-f7b3-462b-810d-85f5a9fe7ad2 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 5-hex-1-enyl-2-nonylidene-1,3-dihydropyrrole |
| SMILES (Canonical) | CCCCCCCCC=C1CC=C(N1)C=CCCCC |
| SMILES (Isomeric) | CCCCCCCCC=C1CC=C(N1)C=CCCCC |
| InChI | InChI=1S/C19H33N/c1-3-5-7-9-10-11-13-15-19-17-16-18(20-19)14-12-8-6-4-2/h12,14-16,20H,3-11,13,17H2,1-2H3 |
| InChI Key | ZVKBWXPIQYZASX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H33N |
| Molecular Weight | 275.50 g/mol |
| Exact Mass | 275.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8686 | 86.86% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7699 | 76.99% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5486 | 54.86% |
| P-glycoprotein inhibitior | - | 0.7821 | 78.21% |
| P-glycoprotein substrate | - | 0.7176 | 71.76% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.6926 | 69.26% |
| CYP3A4 inhibition | - | 0.9458 | 94.58% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.7557 | 75.57% |
| CYP2D6 inhibition | - | 0.8002 | 80.02% |
| CYP1A2 inhibition | - | 0.5187 | 51.87% |
| CYP2C8 inhibition | - | 0.8172 | 81.72% |
| CYP inhibitory promiscuity | - | 0.5055 | 50.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.6444 | 64.44% |
| Eye irritation | - | 0.5198 | 51.98% |
| Skin irritation | + | 0.5244 | 52.44% |
| Skin corrosion | - | 0.5112 | 51.12% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5326 | 53.26% |
| skin sensitisation | - | 0.6673 | 66.73% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6607 | 66.07% |
| Acute Oral Toxicity (c) | III | 0.6000 | 60.00% |
| Estrogen receptor binding | - | 0.6400 | 64.00% |
| Androgen receptor binding | - | 0.5726 | 57.26% |
| Thyroid receptor binding | + | 0.7596 | 75.96% |
| Glucocorticoid receptor binding | - | 0.8026 | 80.26% |
| Aromatase binding | - | 0.6281 | 62.81% |
| PPAR gamma | + | 0.7424 | 74.24% |
| Honey bee toxicity | - | 0.9654 | 96.54% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8353 | 83.53% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 | 99.20% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.60% | 92.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.45% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.45% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.86% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.03% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.50% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.58% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.29% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.85% | 94.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.62% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.02% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.87% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.75% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.74% | 97.09% |
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 | 163192483 |
| LOTUS | LTS0203255 |
| wikiData | Q105384348 |