Calystegine A5
PubChem CID: 12110705
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| Compound Synonyms | Calystegine A5, 165905-26-0, Calystegin A5, (1R,3S,4S,5R)-8-AZABICYCLO[3.2.1]OCTANE-1,3,4-TRIOL, 8-Azabicyclo(3.2.1)octane-1,3,4-triol, (1R,3S,4S,5R)-, (1R,3S,4S,5R)-8-azabicyclo(3.2.1)octane-1,3,4-triol, CHEMBL3233943, AKOS040735614, MC58304, NS00094402 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O[C@@H][C@@H]O)C[C@]N[C@@H]6CC5))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,4S,5R)-8-azabicyclo[3.2.1]octane-1,3,4-triol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | AXSWEYXUHSNDLV-JRTVQGFMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | calystegine a5 |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[C@](C)(O)NC |
| Compound Name | Calystegine A5 |
| Exact Mass | 159.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 159.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H13NO3/c9-5-3-7(11)2-1-4(8-7)6(5)10/h4-6,8-11H,1-3H2/t4-,5+,6+,7-/m1/s1 |
| Smiles | C1C[C@]2(C[C@@H]([C@H]([C@@H]1N2)O)O)O |
| 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:Reference:https://doi.org/10.1093/database/bav075