(2R,3S,4R,5R,6S)-2-[[(8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1e6aac96-a4fc-454f-a31a-69d9e8beb6bd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4R,5R,6S)-2-[[(8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C2CCNCCC=C2C1(C)C)(C)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@]([C@@H]2CCNCCC=C2C1(C)C)(C)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O |
| InChI | InChI=1S/C21H37NO7/c1-11-18(29-19-17(26)16(25)15(24)14(10-23)28-19)21(4,27)13-7-9-22-8-5-6-12(13)20(11,2)3/h6,11,13-19,22-27H,5,7-10H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+,19-,21+/m1/s1 |
| InChI Key | YPAWSOQYRCDRFI-NSERZYRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H37NO7 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5R,6S)-2-[[(8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f6238bd0-8400-11ee-b194-0190b9461fc5.jpg "2D Structure of (2R,3S,4R,5R,6S)-2-[[(8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.00% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.59% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.42% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.29% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.21% | 95.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.16% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.37% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.14% | 92.50% |
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.
| Cotula coronopifolia |
| PubChem | 162876725 |
| LOTUS | LTS0112688 |
| wikiData | Q105351621 |