(4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
| Internal ID | 521126bc-9b25-4e91-ad79-de8756716662 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC(CCC1C(=CC(=O)CC1(C)C)CO)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15+,16+,17-,18-/m1/s1 |
| InChI Key | ZZFQYZCZBBRLTI-KKOMSDDVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O8 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6d5a5f40-862e-11ee-93c9-c5605190d647.jpg "2D Structure of (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.03% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.35% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.67% | 94.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.49% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.80% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.33% | 96.00% |
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.
| Allium ampeloprasum |
| Medicago truncatula |
| Salacia chinensis |
| PubChem | 162960579 |
| LOTUS | LTS0168993 |
| wikiData | Q105386771 |