Graveolinine (CHEM024266)

Record Information
Version1.0
Creation Date2016-05-25 21:35:56 UTC
Update Date2026-08-19 18:30:21 UTC
Accession NumberCHEM024266
Identification
Common NameGraveolinine
ClassSmall Molecule
Description
Graveolinine is found in herbs and spices. Graveolinine is an alkaloid of Ruta graveolens (rue
Contaminant Sources
  • FooDB Chemicals
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(1,3-Benzodioxol-5-yl)-4-methoxyquinoline, 9ciHMDB
Chemical FormulaC17H13NO3
Average Molecular Mass279.290 g/mol
Monoisotopic Mass279.090 g/mol
CAS Registry Number4179-37-7
IUPAC Name2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline
Traditional Name2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline
SMILESCOC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3
InChI KeyQGCORDIPOBZNKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Benzodioxole
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Acetal
  • Ether
  • Oxacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.07 g/LALOGPS
logP3.75ALOGPS
logP3.63ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.97 m³·mol⁻¹ChemAxon
Polarizability29.88 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 IDHMDB0030244
FooDB IDFDB002067
Phenol Explorer IDNot Available
KNApSAcK IDC00046757
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9219300
ChEBI ID173977
PubChem Compound ID11044132
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.