(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide
| Internal ID | e2649400-0a47-4507-afba-a3c9a5fd5402 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides |
| IUPAC Name | (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide |
| SMILES (Canonical) | CCCCCC=CC1C(C=CC(C1C(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C |
| SMILES (Isomeric) | CCCCC/C=C/[C@@H]1[C@H](C=C[C@H]([C@H]1C(=O)NCC(C)C)CCCCC)C(=O)NCC(C)C |
| InChI | InChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/b16-14+/t23-,24-,25+,26-/m1/s1 |
| InChI Key | OFVMFFSQYHOXJH-HYFIVACQSA-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 | 8.00 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/661635a0-8642-11ee-93f3-fd46467d8abc.jpg "2D Structure of (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.29% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.31% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.24% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.31% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.29% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.31% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.71% | 90.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.30% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.10% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.95% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.13% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.92% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.60% | 91.19% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.98% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.85% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.16% | 94.33% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.13% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.96% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.52% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.27% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.51% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.18% | 89.34% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.07% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53243799 |
| LOTUS | LTS0083344 |
| wikiData | Q105191419 |