5-[(1R,4S,5R,6R,8R,9R,12R,13R)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
| Internal ID | 8189774e-39df-45a6-a29a-fc72c1fb3e7b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 5-[(1R,4S,5R,6R,8R,9R,12R,13R)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one |
| SMILES (Canonical) | CCCCC12C3CC4N1CC(C2C5(C4C(C(=C6C(=C(C(=O)O6)C)OC)O5)C)O3)O |
| SMILES (Isomeric) | CCCC[C@@]12[C@H]3C[C@H]4N1C[C@@H]([C@@H]2[C@]5([C@@H]4[C@@H](C(=C6C(=C(C(=O)O6)C)OC)O5)C)O3)O |
| InChI | InChI=1S/C22H29NO6/c1-5-6-7-21-14-8-12-15-10(2)17(18-16(26-4)11(3)20(25)27-18)29-22(15,28-14)19(21)13(24)9-23(12)21/h10,12-15,19,24H,5-9H2,1-4H3/t10-,12+,13-,14+,15+,19-,21-,22+/m0/s1 |
| InChI Key | JCWCJMDFKZQWQK-CTJAAORASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29NO6 |
| Molecular Weight | 403.50 g/mol |
| Exact Mass | 403.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 5-[(1R,4S,5R,6R,8R,9R,12R,13R)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e631e4d0-8538-11ee-93d9-714c656843de.jpg "2D Structure of 5-[(1R,4S,5R,6R,8R,9R,12R,13R)-9-butyl-12-hydroxy-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one")
| 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 | 98.63% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.14% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.64% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.89% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.81% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.35% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.15% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.95% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.16% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.02% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.97% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.29% | 93.00% |
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.
| Stemona japonica |
| PubChem | 162915407 |
| LOTUS | LTS0169092 |
| wikiData | Q105125178 |