Calystegine B1
PubChem CID: 164245
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| Compound Synonyms | Calystegine B1, 127414-86-2, Calystegine B(1), (1R,2S,3R,5S,6R)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,6-TETROL, 8-Azabicyclo(3.2.1)octane-1,2,3,6-tetrol, (1R,2S,3R,5S,6R)-rel-, (1R,2S,3R,5S,6R)-8-azabicyclo(3.2.1)octane-1,2,3,6-tetrol, DTXSID20925887, AKOS040736062, FS-6673, MC58305, NS00094404, (1R,2S,3R,5S,6R)-8-Azabicyclo[3.2.1]octane-1,2,3,6-tetraol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O[C@@H]C[C@@]N[C@H]5C[C@H][C@@H]6O))O)))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQFFLYRIKODYEN-CXNFULCWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.468 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.995 |
| Synonyms | calystegine b1 |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[C@](C)(O)NC |
| Compound Name | Calystegine B1 |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.6047592000000004 |
| Inchi | InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1 |
| Smiles | C1[C@H]2[C@@H](C[C@](N2)([C@H]([C@@H]1O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all