8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
| Internal ID | 736d6e7d-9cfb-4084-83b8-c53bc802d717 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC(C=CC1(C2(CC(=O)CC1(OC2)C)C)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC(/C=C/C1(C2(CC(=O)CC1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10?,12-,13-,14+,15-,16-,17?,18?,19?/m1/s1 |
| InChI Key | AQDQRSAVDNFBEA-HKMVGJDTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H30O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -2.20 |
| CHEBI:181082 |
| NCGC00386009-01 |
| 438045-54-6 |
| 8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one |
| NCGC00386009-01_C19H30O9_(3E)-4-(8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-buten-2-yl beta-D-glucopyranoside |
![2D Structure of 8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/822958e0-8556-11ee-ae56-e7891302af34.jpg "2D Structure of 8-hydroxy-1,5-dimethyl-8-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.46% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.72% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.43% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.06% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.55% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.94% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.03% | 92.32% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.95% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.08% | 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.
| Capparis spinosa |
| PubChem | 75536016 |
| LOTUS | LTS0191563 |
| wikiData | Q104916802 |