(1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
| Internal ID | abd90428-818f-4f53-9df9-54433b418c86 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides |
| IUPAC Name | (1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide |
| SMILES (Canonical) | CCCCCC1C=CC(C(C1C=CC(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C |
| SMILES (Isomeric) | CCCCC[C@@H]1C=C[C@@H]([C@H]([C@@H]1/C=C/C(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C |
| InChI | InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(14-12-10-8-2)24(23)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)/b18-17+/t23-,24-,25+,26+/m1/s1 |
| InChI Key | MILJWJVANDMROE-DHEXJBJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50N2O2 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/91974210-853f-11ee-bfbe-ffa5b73db99f.jpg "2D Structure of (1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.32% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.38% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.28% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.89% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.49% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.45% | 90.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.18% | 90.24% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.38% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.30% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.92% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.38% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.41% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.38% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.76% | 96.90% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.28% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Piper nigrum |
| PubChem | 11259394 |
| LOTUS | LTS0071495 |
| wikiData | Q105165062 |