(3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
| Internal ID | 01fff270-0d3c-4371-ba39-11c4c0a73962 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| SMILES (Canonical) | C1COC(=O)C2=COC(C(C21O)C(CCl)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C1COC(=O)C2=CO[C@H]([C@@H]([C@@]21O)[C@@H](CCl)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C16H23ClO11/c17-3-7(19)9-14(26-5-6-13(23)25-2-1-16(6,9)24)28-15-12(22)11(21)10(20)8(4-18)27-15/h5,7-12,14-15,18-22,24H,1-4H2/t7-,8-,9+,10-,11+,12-,14+,15+,16+/m1/s1 |
| InChI Key | ARMMNIKQQDMXLP-YZYAHLETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23ClO11 |
| Molecular Weight | 426.80 g/mol |
| Exact Mass | 426.0928892 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/74e79e10-8511-11ee-8ff3-1505390735c3.jpg "2D Structure of (3S,4R,4aR)-4-[(1S)-2-chloro-1-hydroxyethyl]-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-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 | 98.27% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.24% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.43% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.38% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.82% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
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.
| Gentiana septemfida |
| Gentianella campestris |
| PubChem | 14543435 |
| LOTUS | LTS0092653 |
| wikiData | Q104396464 |