Calystegine C1 (CHEM025233)

Record Information
Version1.0
Creation Date2016-05-25 22:15:08 UTC
Update Date2026-04-06 01:53:21 UTC
Accession NumberCHEM025233
Identification
Common NameCalystegine C1
ClassSmall Molecule
Description
Calystegine C2 is found in coffee and coffee products. Calystegine C2 is an alkaloid from Lycium chinense (Chinese boxthorn).
Contaminant Sources
  • FooDB Chemicals
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Calystegine C1MeSH
Chemical FormulaC7H13NO5
Average Molecular Mass191.182 g/mol
Monoisotopic Mass191.079 g/mol
CAS Registry Number156705-04-3
IUPAC Name8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
Traditional Name8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol
SMILESOC1CC2(O)NC1C(O)C(O)C2O
InChI IdentifierInChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2
InChI KeyGGOJRYWHKVYFQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidine
  • Cyclic alcohol
  • Pyrrolidine
  • Hemiaminal
  • Secondary alcohol
  • Alkanolamine
  • Secondary aliphatic amine
  • Polyol
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility837 g/LALOGPS
logP-2.3ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)12.07ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area113.18 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.86 m³·mol⁻¹ChemAxon
Polarizability17.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031346
FooDB IDFDB003410
Phenol Explorer IDNot Available
KNApSAcK IDC00036868
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3076655
ChEBI ID165180
PubChem Compound ID3851514
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.