calystegine A3
| Internal ID | 879ed978-944d-4db8-86bd-ac94c2fe68ca |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (1R,2S,3R,5R)-8-azabicyclo[3.2.1]octane-1,2,3-triol |
| SMILES (Canonical) | C1CC2(C(C(CC1N2)O)O)O |
| SMILES (Isomeric) | C1C[C@]2([C@H]([C@@H](C[C@@H]1N2)O)O)O |
| InChI | InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4-,5-,6+,7-/m1/s1 |
| InChI Key | XOCBOVUINUHZJA-MVIOUDGNSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C7H13NO3 |
| Molecular Weight | 159.18 g/mol |
| Exact Mass | 159.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 72.70 Ų |
| XlogP | -1.50 |
| 131580-36-4 |
| 8-Azabicyclo[3.2.1]octane-1,2,3-triol |
| CHEMBL3233942 |
| (1R,2S,3R,5R)-8-azabicyclo[3.2.1]octane-1,2,3-triol |
| 8-Azabicyclo[3.2.1]octane-1,2,3-triol, (1R,2S,3R,5R)- |
| 8-Azabicyclo(3.2.1)octane-1,2,3-triol, (1R,2S,3R,5R)- |
| (+)-Calystegine A3 |
| SCHEMBL2441256 |
| BDBM50002856 |
| AKOS040736012 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.04% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.00% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.74% | 94.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.73% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.53% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.22% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.65% | 98.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.29% | 95.56% |
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.
| Calystegia sepium |
| Hyoscyamus niger |
| Physalis minima |
| PubChem | 183073 |
| LOTUS | LTS0077508 |
| wikiData | Q105337680 |