precursor

Showing entry for Calystegin A3

Identification

PhytoHub ID
PHUB000826
Name
Calystegin A3
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
159.185
Monoisotopic Mass
159.089543283
Chemical Formula
C7H13NO3
IUPAC Name
(2R,3R)-8-azabicyclo[3.2.1]octane-1,2,3-triol
InChI Key
XOCBOVUINUHZJA-RKXXOXFUSA-N
InChI Identifier
InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1
SMILES
O[C@@H]1CC2CCC(O)(N2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.60e+02 g/l
LogS (ALOGPS)
0.62
LogP (ALOGPS)
-1.19
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
0
Polar Surface Area
72.72
Refractivity
37.97389999999999
Polarizability
15.598899863033214
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.140574878413886
pKa (strongest acidic)
12.234223062209619
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

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

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
["1,2-diols", "Azacyclic compounds", "Cyclic alcohols and derivatives", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Pyrrolidines", "Secondary alcohols"]
External Descriptor Annotations
["Tropane alkaloids", "piperidines"]
Substituent Names
["1,2-diol", "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

No food source information available

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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