Buchananine
PubChem CID: 442629
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| Compound Synonyms | Buchananine, 70802-12-9, C10134, [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl pyridine-3-carboxylate, ((2R,3S,4S,5R,6S)-3,4,5,6-Tetrahydroxytetrahydro-2H-pyran-2-yl)methyl nicotinate, AC1L9D42, starbld0026921, CHEBI:3202, DTXSID00331886, Q27105989 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | O[C@H]O[C@H]COC=O)ccccnc6)))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC(OCC1CCCCO1)C1CCCNC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl pyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15NO7 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCCO1)c1cccnc1 |
| Inchi Key | ASJDJBXXEHTEBW-GPTQDWHKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | buchananine, pyridine alkaloid buchananine |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)O, cC(=O)OC, cnc |
| Compound Name | Buchananine |
| Exact Mass | 285.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 285.25 |
| 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 |
| Inchi | InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1 |
| Smiles | C1=CC(=CN=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptolepis Dubia (Plant) Rel Props:Reference:ISBN:9788185042114