(1R,2S,3S,5S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-3-carbonitrile
| Internal ID | e8c33d14-0f7d-4963-88c5-0e2f68eba6cd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | (1R,2S,3S,5S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-3-carbonitrile |
| SMILES (Canonical) | C1C2C(O2)C(C1(C#N)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]2[C@H](O2)[C@@H]([C@]1(C#N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C12H17NO8/c13-3-12(1-4-9(19-4)10(12)18)21-11-8(17)7(16)6(15)5(2-14)20-11/h4-11,14-18H,1-2H2/t4-,5+,6+,7-,8+,9-,10-,11+,12-/m0/s1 |
| InChI Key | FNRGBSSYFROMOQ-MJSMJDDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17NO8 |
| Molecular Weight | 303.26 g/mol |
| Exact Mass | 303.09541650 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,5S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-3-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/6fb3db90-865f-11ee-8646-0df2731425a4.jpg "2D Structure of (1R,2S,3S,5S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-3-carbonitrile")
| 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 | 97.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.55% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.56% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.79% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.20% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.87% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.67% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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.
| Passiflora suberosa |
| PubChem | 162821264 |
| LOTUS | LTS0143843 |
| wikiData | Q104998460 |