[(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
| Internal ID | 8f22fe72-e353-4f3f-b0e6-9065522f739c |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone |
| SMILES (Canonical) | CCCCCC1C=CC(C(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)N5CCCCC5 |
| SMILES (Isomeric) | CCCCC[C@@H]1C=C[C@@H]([C@H]([C@@H]1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C(=O)N5CCCCC5 |
| InChI | InChI=1S/C30H42N2O4/c1-2-3-6-11-22-12-14-24(29(33)31-16-7-4-8-17-31)28(30(34)32-18-9-5-10-19-32)27(22)23-13-15-25-26(20-23)36-21-35-25/h12-15,20,22,24,27-28H,2-11,16-19,21H2,1H3/t22-,24+,27+,28-/m1/s1 |
| InChI Key | XNDMTCOUTFTPFJ-SSVAKIOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O4 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.31445783 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone](https://plantaedb.com/storage/docs/compounds/2023/11/b40b0bf0-8557-11ee-b6fb-0ba78f015971.jpg "2D Structure of [(1S,4R,5R,6S)-5-(1,3-benzodioxol-5-yl)-4-pentyl-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.17% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.07% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 91.67% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.17% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.29% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.90% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.35% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.11% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.14% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.24% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.39% | 82.38% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.16% | 91.81% |
| CHEMBL240 | Q12809 | HERG | 80.41% | 89.76% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 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 | 11225675 |
| LOTUS | LTS0127674 |
| wikiData | Q105331576 |