1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone (CHEM034405)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:53:37 UTC
Update Date2016-11-09 01:21:07 UTC
Accession NumberCHEM034405
Identification
Common Name1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone
ClassSmall Molecule
Description1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone is found in fruits. 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone is a constituent of Garcinia mangostana (mangosteen).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Di-O-methyl-8-deoxygartaninHMDB
Chemical FormulaC25H28O5
Average Molecular Mass408.487 g/mol
Monoisotopic Mass408.194 g/mol
CAS Registry Number35323-84-3
IUPAC Name1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Traditional Name1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)xanthen-9-one
SMILESCOC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O
InChI IdentifierInChI=1S/C25H28O5/c1-14(2)10-12-17-22(27)20-21(26)16-8-7-9-19(28-5)24(16)30-25(20)18(23(17)29-6)13-11-15(3)4/h7-11,27H,12-13H2,1-6H3
InChI KeyKGBJYZXDYBPQGM-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
  • 4-prenylated xanthone
  • 2-prenylated xanthone
  • Chromone
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility0.0023 g/LALOGPS
logP4.42ALOGPS
logP6.45ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.31ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.21 m³·mol⁻¹ChemAxon
Polarizability45.88 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1009000000-b0184614ee155d3c54e0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-014i-1001900000-709313d5160287c3a3b8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1007900000-77a00775a185b5048dd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pvi-7009100000-572c4075eddc542ccb28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9025000000-1eb79b9d4bf19d9b9ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0001900000-1227b8389ce141bb712cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009600000-6ed08bd4a16dd27e36bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kj-0239000000-75d86d1f4187975f0a9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0004900000-4c7a1fe197b2a93ca7ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0029100000-79aef65e2a7688e0ad73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001a-0089000000-0fde9221bd7eabb54674Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-4232e56e7795651b99e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009400000-5150ab3812a26ee02e23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h6r-0109100000-17e3cd1eb2719f2eaf63Spectrum
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 IDHMDB0041275
FooDB IDFDB021187
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777547
ChEBI IDNot Available
PubChem Compound ID14777479
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.