(4S)-4-hydroxy-4-[(3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
| Internal ID | 6f1ec045-5fe0-494b-a298-6da0171990a0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (4S)-4-hydroxy-4-[(3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@]1(C=C[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C |
| InChI | InChI=1S/C19H30O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-6,12-17,20-21,23-26H,7-9H2,1-3H3/t12-,13-,14-,15+,16-,17-,19-/m1/s1 |
| InChI Key | SYBYAWTVABPDJR-XKYIMKMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of (4S)-4-hydroxy-4-[(3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/bdf5aaf0-84f2-11ee-9ab1-a78ce0b22a45.jpg "2D Structure of (4S)-4-hydroxy-4-[(3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-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 | 96.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.26% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.35% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.95% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.29% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.60% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.01% | 94.45% |
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 | 162869346 |
| LOTUS | LTS0058816 |
| wikiData | Q105263480 |