5-[(1R,4R,5S,6R,8R,9R,13S)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
| Internal ID | 3cd2b4de-3b51-4ae7-adc1-395c9a7b4110 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 5-[(1R,4R,5S,6R,8R,9R,13S)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one |
| SMILES (Canonical) | CCCCC12C3CCN1C4CC2OC35C4C(C(=C6C(=C(C(=O)O6)CO)OC)O5)C |
| SMILES (Isomeric) | CCCC[C@]12[C@@H]3CCN1[C@@H]4C[C@H]2O[C@@]35[C@H]4[C@H](C(=C6C(=C(C(=O)O6)CO)OC)O5)C |
| InChI | InChI=1S/C22H29NO6/c1-4-5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)17(29-22)19-18(26-3)12(10-24)20(25)27-19/h11,13-16,24H,4-10H2,1-3H3/t11-,13-,14+,15-,16+,21-,22+/m1/s1 |
| InChI Key | CKLSVRXBFWXLDE-BTLSHMGJSA-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 | 2.20 |
| There are no found synonyms. |
![2D Structure of 5-[(1R,4R,5S,6R,8R,9R,13S)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8cbec2e0-8663-11ee-9a1f-9f996ee655fd.jpg "2D Structure of 5-[(1R,4R,5S,6R,8R,9R,13S)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.24% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.43% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.15% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.84% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.72% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.60% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.48% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.20% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.20% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.74% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.81% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.73% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.73% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.45% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.61% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.31% | 91.81% |
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 | 162966112 |
| LOTUS | LTS0176410 |
| wikiData | Q104962511 |