1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone (CHEM033215)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:00:42 UTC
Update Date2016-11-09 01:20:52 UTC
Accession NumberCHEM033215
Identification
Common Name1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone
ClassSmall Molecule
Description1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone is found in fruits. 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-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 Name1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,7-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,7-dimethoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one
SMILESCOC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(O)C(C)=C)C(OC)=C(O)C=C1O2
InChI IdentifierInChI=1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3
InChI KeyOHGAQNFIUCKPAY-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 Solubility0.017 g/LALOGPS
logP3.47ALOGPS
logP4.97ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.96ChemAxon
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
Polarizability47.99 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-2027900000-5e5c3a3d706cc32de231Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0006-4100049000-805e83ed083c62881da7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-1003900000-23aa8f24026a1412c2a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9008300000-a0fc99a9337f2c728252Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi9-8119000000-3e6fad557073bf81e6b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1001900000-aa16f05c3ac20c56c8c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-3009700000-10e6024d6cdec70346b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-6319000000-bc6d41c7c2277391f974Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-0d03ebb20c39d6dbb4baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0009200000-e3db70d44c6e8435ffd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-2059100000-ae9f237fd8c50ec96db2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0003900000-53b4804554961bc496f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009200000-03a16babadf1d6525022Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j4i-0019000000-b6176bbd39acd8999350Spectrum
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 IDHMDB0039916
FooDB IDFDB019578
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014896
ChEBI IDNot Available
PubChem Compound ID101193826
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.