1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone (CHEM033218)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:00:48 UTC
Update Date2016-11-09 01:20:52 UTC
Accession NumberCHEM033218
Identification
Common Name1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone
ClassSmall Molecule
Description1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone is found in fruits. 1-Hydroxy-3,6,7-trimethoxy-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 FormulaC26H30O7
Average Molecular Mass454.512 g/mol
Monoisotopic Mass454.199 g/mol
CAS Registry NumberNot Available
IUPAC Name1-hydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1-hydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one
SMILESCOC1=CC2=C(C(O)=C1CC(O)C(C)=C)C(=O)C1=C(CC=C(C)C)C(OC)=C(OC)C=C1O2
InChI IdentifierInChI=1S/C26H30O7/c1-13(2)8-9-15-22-19(12-21(31-6)26(15)32-7)33-20-11-18(30-5)16(10-17(27)14(3)4)24(28)23(20)25(22)29/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3
InChI KeyZIXGZQVFRYTLJJ-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
  • 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 Solubility0.0073 g/LALOGPS
logP3.21ALOGPS
logP5.12ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity127.12 m³·mol⁻¹ChemAxon
Polarizability50.08 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-6103900000-9404eaf1a651853e9f7cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-053r-4100290000-7e7200a49b9adc2e05afSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0002900000-91a4213b59e5e50d700dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00yr-9005300000-3ba4af645465cd5c6dfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-6019100000-71b910a0f937b0d336f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0001900000-5b2b32ca841e7127901dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uy0-2009800000-cad71c2812a1c0d40804Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c9-9123100000-50fdd0ffe1606675ede9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-055s-0009500000-c7758fb58264d4f6b869Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009200000-7632ddb7936f57c703b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1009000000-ca16d0bbf636dc8cc797Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-f5dfab439a9859d5411fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uyr-0009600000-03a3419114599892a0a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-2009100000-8a1cbc108bed0abb7220Spectrum
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 IDHMDB0039919
FooDB IDFDB019581
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014898
ChEBI ID175623
PubChem Compound ID101193828
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.