Identification

PhytoHub ID
PHUB002433
Name
Calystegine B1
Systematic Name
(1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol
Synonyms
  • (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
  • Calystegine B(1)
CAS Number
127414-86-2
Average Mass
175.184
Monoisotopic Mass
175.084457903
Chemical Formula
C7H13NO4
IUPAC Name
(1R,2S,3R,5S,6R)-8-azabicyclo[3.2.1]octane-1,2,3,6-tetrol
InChI Key
BQFFLYRIKODYEN-CXNFULCWSA-N
InChI Identifier
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
[H][[email protected]@]1(O)C[[email protected]]2(O)N[[email protected]@]1([H])C[[email protected]@]([H])(O)[[email protected]]2([H])O
Structure

Calculated Properties

Solubility (ALOGPS)
7.73e+02 g/l
LogS (ALOGPS)
0.64
LogP (ALOGPS)
-1.91
Hydrogen Acceptors
5
Hydrogen Donors
5
Rotatable Bond Count
0
Polar Surface Area
92.95
Refractivity
38.767799999999994
Polarizability
16.65163287494589
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
8.47796595124574
pKa (strongest acidic)
12.169415574231909
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Alkaloid metabolites
Metabolite Sub-class
Miscellaneous alkaloid metabolites

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tropane alkaloids
Super-class
Alkaloids and derivatives
Sub-class
Not Available
Direct Parent Name
Tropane alkaloids
Alternative Parent Names
["Azacyclic compounds", "Cyclic alcohols and derivatives", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Polyols", "Pyrrolidines", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic heteropolycyclic compound", "Alkanolamine", "Amine", "Azacycle", "Cyclic alcohol", "Hemiaminal", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Polyol", "Pyrrolidine", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Tropane alkaloid"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
PotatoVegetables, Tubers PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back