4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
| Internal ID | 5c011d4c-6a38-4794-9b6a-47a8ef68a8ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-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(C1(C=CC(C)O)O)(C)COC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)CC(C1(/C=C/[C@@H](C)O)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,19(10,26)5-4-11(2)21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11-,13-,14-,15+,16-,17-,18?,19?/m1/s1 |
| InChI Key | UUUMPMJOJKTIFJ-DGPGMISOSA-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 | -2.30 |
| There are no found synonyms. |
![2D Structure of 4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-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/f2657020-82e3-11ee-bc77-bfaf91a46908.jpg "2D Structure of 4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5-dimethyl-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 | 97.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.10% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.83% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.02% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.88% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.77% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.87% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.43% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.95% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.51% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.45% | 92.32% |
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.
| Juniperus phoenicea |
| PubChem | 100966498 |
| LOTUS | LTS0248124 |
| wikiData | Q105279598 |