(4S,5S)-3,5-dimethyl-4-(3-oxobutyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
| Internal ID | 85267399-0608-4e3b-b358-9f8f9b56ef6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (4S,5S)-3,5-dimethyl-4-(3-oxobutyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1CCC(=O)C)(C)COC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C[C@]([C@H]1CCC(=O)C)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,13-18,20,23-25H,4-5,7-9H2,1-3H3/t13-,14+,15+,16-,17+,18+,19+/m0/s1 |
| InChI Key | YABXQXHLRUGMIN-XTZSBGGHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H30O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (4S,5S)-3,5-dimethyl-4-(3-oxobutyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/92133570-8574-11ee-bdd0-57458110ee75.jpg "2D Structure of (4S,5S)-3,5-dimethyl-4-(3-oxobutyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.60% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.74% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.66% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.55% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.94% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.54% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.98% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.47% | 97.25% |
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.
| Euphorbia maculata |
| PubChem | 44203283 |
| LOTUS | LTS0138572 |
| wikiData | Q105345305 |