Calystegine C1
PubChem CID: 3851514
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| Compound Synonyms | Calystegine C1, 8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol, CHEBI:165180, DB-084433, 1148107-57-6 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 13.0 |
| Description | Alkaloid from Morus alba (white mulberry) and Lycium chinense (Chinese boxthorn). Calystegine C1 is found in many foods, some of which are tea, coffee and coffee products, fruits, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -3.4 |
| Molecular Formula | C7H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGOJRYWHKVYFQK-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.313 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.364 |
| Synonyms | Calystegine C1 |
| Compound Name | Calystegine C1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 191.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1229654000000004 |
| Inchi | InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2 |
| Smiles | C1C(C2C(C(C(C1(N2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients