4-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-2-carbonitrile
| Internal ID | 6608d478-b030-46fb-ac6f-d4e91ab7353e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | 4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-2-carbonitrile |
| SMILES (Canonical) | C1C(C2C(C1(C#N)OC3C(C(C(C(O3)CO)O)O)O)O2)O |
| SMILES (Isomeric) | C1C(C2C(C1(C#N)OC3C(C(C(C(O3)CO)O)O)O)O2)O |
| InChI | InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2 |
| InChI Key | CDFHUZRDGPRGDK-UHFFFAOYSA-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 | -3.10 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-2-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/c9776040-856d-11ee-af2e-5fb8d43a65de.jpg "2D Structure of 4-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-2-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 | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.53% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.13% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.46% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.97% | 96.43% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.88% | 86.92% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.61% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.50% | 98.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.20% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.80% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
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 | 13887980 |
| LOTUS | LTS0086972 |
| wikiData | Q104954357 |