(1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one
| Internal ID | b73f5773-fff4-4da3-bc23-453e3b497aca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one |
| SMILES (Canonical) | CC(=O)CCC1C2(CC(CC1(OC2=O)C)OC3C(C(C(C(O3)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=O)CC[C@@H]1[C@@]2(C[C@@H](C[C@]1(OC2=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| InChI | InChI=1S/C19H30O9/c1-9(21)4-5-12-18(2)6-10(7-19(12,3)28-17(18)25)26-16-15(24)14(23)13(22)11(8-20)27-16/h10-16,20,22-24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15+,16+,18-,19+/m0/s1 |
| InChI Key | BCGJKZWZEWXKHQ-QFQXQZQLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H30O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/b38ad5b0-859a-11ee-9b90-9f0d08b01b05.jpg "2D Structure of (1S,3S,5R,8R)-1,5-dimethyl-8-(3-oxobutyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-7-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 | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.04% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.88% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.46% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.86% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.69% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.48% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.30% | 85.14% |
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 |
| Helichrysum arenarium |
| PubChem | 101476921 |
| LOTUS | LTS0134531 |
| wikiData | Q104923287 |