Nortropanoline
PubChem CID: 3693124
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Calystegine B4, Nortropanoline, Calystegine B4, 95% min, SCHEMBL12727832, XC181122 |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Description | Alkaloid from Solanum tuberosum (potato), Solanum melongena (aubergine). Calystegine B2 is found in many foods, some of which are alcoholic beverages, fruits, swamp cabbage, and eggplant. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Class | Tropane alkaloids |
| Xlogp | -2.4 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C7H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXFBVZOJVHCEDO-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.435 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.413 |
| Synonyms | Calystegin B2, Calystegine B2, Nortropanoline, Calystegin b2, Calystegine b(4), Calystegine b(2), Calystegine b4, 1,2,3,4-Tetrahydroxy-nor-tropane, Calystegine b3, Calystegine b(3) |
| Compound Name | Nortropanoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 175.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | 0.6047592000000002 |
| Inchi | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2 |
| Smiles | C1CC2(C(C(C(C1N2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tropane alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all