Perlolyrine (CHEM024351)

Record Information
Version1.0
Creation Date2016-05-25 21:39:00 UTC
Update Date2026-08-19 14:02:32 UTC
Accession NumberCHEM024351
Identification
Common NamePerlolyrine
ClassSmall Molecule
Description
Perlolyrine is found in herbs and spices. Perlolyrine is an alkaloid from Korean ginseng and Japanese soy sauc
Contaminant Sources
  • FooDB Chemicals
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Substance ysMeSH
Yellow substance ysMeSH
2-(b-Carbolin-1-yl)-5-hydroxymethylfuranHMDB
2-DehydrocarbonylflazinHMDB
5-(9H-pyrido(3,4-b)indol-1-yl)-2-FuranmethanolHMDB
5-(9H-pyrido[3,4-b]indol-1-yl)-2-Furanmethanol, 9ciHMDB
Alkaloid ysHMDB
[5-(9H-beta-Carbolin-1-yl)-2-furyl]methanolHMDB
Chemical FormulaC16H12N2O2
Average Molecular Mass264.279 g/mol
Monoisotopic Mass264.090 g/mol
CAS Registry Number29700-20-7
IUPAC Name(5-{9H-pyrido[3,4-b]indol-1-yl}furan-2-yl)methanol
Traditional Nameperlolyrine
SMILESOCC1=CC=C(O1)C1=NC=CC2=C1NC1=CC=CC=C21
InChI IdentifierInChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2
InChI KeyKFUCYPGCMLPUMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassHarmala alkaloids
Sub ClassNot Available
Direct ParentHarmala alkaloids
Alternative Parents
Substituents
  • Harman
  • Beta-carboline
  • Pyridoindole
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.089 g/LALOGPS
logP2.66ALOGPS
logP2.12ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.43ChemAxon
pKa (Strongest Basic)2.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.16 m³·mol⁻¹ChemAxon
Polarizability28.59 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDHMDB0030327
FooDB IDFDB002170
Phenol Explorer IDNot Available
KNApSAcK IDC00001756
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID140791
ChEBI ID610215
PubChem Compound ID160179
Kegg Compound IDC09231
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.