Calystegine B1
precursor
Showing entry for Calystegine B1
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][C@@]1(O)C[C@]2(O)N[C@@]1([H])C[C@@]([H])(O)[C@]2([H])O
- Structure
Structure for Calystegine B1
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
External Links
- PubChem
- 164245
Taxonomy as Food Phytochemical
- 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
Spectra from Phytohub
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Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Potato | Vegetables, Tubers | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available