(1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde
| Internal ID | 33e5381b-f3ce-4b93-a7d8-3441a81d12d0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde |
| SMILES (Canonical) | C1CC(C(CC1CO)O)(C=COC2C(C(C(C(O2)CO)O)O)O)C=O |
| SMILES (Isomeric) | C1C[C@]([C@@H](C[C@@H]1CO)O)(/C=C\O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=O |
| InChI | InChI=1S/C16H26O9/c17-6-9-1-2-16(8-19,11(20)5-9)3-4-24-15-14(23)13(22)12(21)10(7-18)25-15/h3-4,8-15,17-18,20-23H,1-2,5-7H2/b4-3-/t9-,10-,11-,12-,13+,14-,15-,16+/m1/s1 |
| InChI Key | NELMAQVIHPLRNA-HJYIRGPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O9 |
| Molecular Weight | 362.37 g/mol |
| Exact Mass | 362.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/fabd4400-85be-11ee-af88-19f5b24c1cd3.jpg "2D Structure of (1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.55% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.81% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.76% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.99% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.26% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.78% | 91.24% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.70% | 94.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.68% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.88% | 92.62% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.49% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.49% | 93.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.99% | 96.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.66% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.58% | 96.11% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.95% | 95.83% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.11% | 98.75% |
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.
| Cananga odorata |
| PubChem | 163195228 |
| LOTUS | LTS0019463 |
| wikiData | Q105178022 |