PhytoHub: Showing entry for Calystegine B1

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

Similar Structures

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 Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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

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Showing entry for Calystegine B1