8-Desoxygartanin (CHEM024713)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:52:33 UTC
Update Date2016-11-09 01:17:56 UTC
Accession NumberCHEM024713
Identification
Common Name8-Desoxygartanin
ClassSmall Molecule
Description8-Desoxygartanin is found in fruits. 8-Desoxygartanin is isolated from Garcinia mangostana (mangosteen
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-9H-xanthen-9-oneHMDB
8-DeoxygartaninMeSH
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-onePhytoBank
1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)xanthonePhytoBank
Chemical FormulaC23H24O5
Average Molecular Mass380.434 g/mol
Monoisotopic Mass380.162 g/mol
CAS Registry Number33390-41-9
IUPAC Name1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name8-deoxygartanin
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O
InChI IdentifierInChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3
InChI KeyGVQOVMKBYJKZSY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent4-prenylated xanthones
Alternative Parents
Substituents
  • 2-prenylated xanthone
  • 4-prenylated xanthone
  • Chromone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Polyol
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen 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 Solubility0.0094 g/LALOGPS
logP4.4ALOGPS
logP6.16ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity111.24 m³·mol⁻¹ChemAxon
Polarizability42.13 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gdu-1009000000-c3eebd9380d83d9624d3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-001i-1000190000-7e625fdd9624c387b7dbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-d03486efe05486fc9a08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00pi-2009000000-a74944c561534c2a5851Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-8279000000-9a0c8d1d84d2414e6a1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-821bd185f958e7e80d66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-330255e12778a49ae521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03du-3749000000-121826f2405fe20408e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-1ff82e7905d1b9261970Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-9338b56075abed46b04dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-5769000000-c77ff49d771481620c05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0019000000-e007574c8530621467c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fuu-0019000000-3a35fd1e05ef1dcba616Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y0-1397000000-fbe0d5ef2716542f72e8Spectrum
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 IDHMDB0030701
FooDB IDFDB002622
Phenol Explorer IDNot Available
KNApSAcK IDC00029600
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID347836
ChEBI ID542667
PubChem Compound ID392450
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.