Gravacridonediol (CHEM023056)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:48:23 UTC
Update Date2016-11-09 01:17:37 UTC
Accession NumberCHEM023056
Identification
Common NameGravacridonediol
ClassSmall Molecule
DescriptionGravacridonediol is found in herbs and spices. Gravacridonediol is an alkaloid from the root tissue cultures of Ruta graveolens (rue
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(1,2-Dihydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-oneHMDB
Chemical FormulaC19H19NO5
Average Molecular Mass341.358 g/mol
Monoisotopic Mass341.126 g/mol
CAS Registry Number37551-75-0
IUPAC Name2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
Traditional Name2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one
SMILESCN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O
InChI IdentifierInChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3
InChI KeyRQAGSTDFTGSIGB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridones
Alternative Parents
Substituents
  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Vinylogous amide
  • Vinylogous acid
  • Heteroaromatic compound
  • Tertiary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.54 g/LALOGPS
logP1.8ALOGPS
logP2.37ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.28 m³·mol⁻¹ChemAxon
Polarizability35.96 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05iu-8219000000-019438613c1870d65e7aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fr6-4591670000-e85f641a03b8ea9accd1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1039000000-40643f7746f8df35deb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0l6u-0069000000-2611e486369562b11050Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1090000000-f9567eb29d3c50a25231Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0019000000-fdca01eac738804371e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-044l-2079000000-cc581042ecc887b828f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9070000000-07dbfec978be7cd7862fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-b4d6ebf10ab0bbad294fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-3079000000-b05a70298bc30c5c336fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w2i-0190000000-c8c521bbb8651231c0eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-7dee804b2ecea8b5e88fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0019000000-cf41f5b71904da5c8343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-1192000000-df17adf272f7c68c38d9Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0029326
FooDB IDFDB000387
Phenol Explorer IDNot Available
KNApSAcK IDC00050597
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4476568
ChEBI ID656299
PubChem Compound ID5317836
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.