1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone (CHEM033216)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:00:44 UTC
Update Date2016-11-09 01:20:52 UTC
Accession NumberCHEM033216
Identification
Common Name1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone
ClassSmall Molecule
Description1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone is found in fruits. 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone is a constituent of the heartwood of Garcinia mangostana (mangosteen).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H28O7
Average Molecular Mass440.486 g/mol
Monoisotopic Mass440.184 g/mol
CAS Registry NumberNot Available
IUPAC Name1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one
SMILESCOC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O
InChI IdentifierInChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3
InChI KeyWLIFKNBFUXEMLY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 Parent8-prenylated xanthones
Alternative Parents
Substituents
  • 2-prenylated xanthone
  • 8-prenylated xanthone
  • Chromone
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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 Solubility0.016 g/LALOGPS
logP3.49ALOGPS
logP4.97ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.77ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122.63 m³·mol⁻¹ChemAxon
Polarizability47.93 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3039800000-d2844826b5933b45918cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0006-3100059000-4cc311073a3d444747c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-1004900000-cddecde2f804992eb7b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9006300000-a4589521f2ed24928518Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-7119100000-86fc71e225f86da430f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1001900000-83aaade86f64337c6d82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-2009500000-5a7515d9a2b38d843100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c9-9113000000-16df8abc6b6b97d9506aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-2b09dfdc99dbb017e0caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fe0-1009300000-520896cba6fa69f61cf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-1009100000-c706b2c186bba1fcf863Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xu-0007900000-c694627d4fc6aa487447Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1009400000-7526e869bf1a7fc46d8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2019000000-ee224b0fa6cf3d2b1154Spectrum
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 IDHMDB0039917
FooDB IDFDB019579
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014897
ChEBI IDNot Available
PubChem Compound ID101193829
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.