6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid (CHEM030815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:11:19 UTC
Update Date2016-11-09 01:19:09 UTC
Accession NumberCHEM030815
Identification
Common Name6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid
ClassSmall Molecule
Description6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid is found in fruits. 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid is a constituent of the fruit hulls of Garcinia mangostana (mangosteen).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylateGenerator
6,8-Dihydroxy-1,7-bis(3-methyl-2-butenyl)-9-oxo-9H-xanthene-2-carboxylic acidHMDB
6,8-Dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylateGenerator
Chemical FormulaC24H24O6
Average Molecular Mass408.444 g/mol
Monoisotopic Mass408.157 g/mol
CAS Registry NumberNot Available
IUPAC Name6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylic acid
Traditional Name6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxoxanthene-2-carboxylic acid
SMILESCC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O
InChI IdentifierInChI=1S/C24H24O6/c1-12(2)5-7-14-15(24(28)29)9-10-18-20(14)23(27)21-19(30-18)11-17(25)16(22(21)26)8-6-13(3)4/h5-6,9-11,25-26H,7-8H2,1-4H3,(H,28,29)
InChI KeyPMZNKPZOEBJGNV-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • 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 Solubility0.0042 g/LALOGPS
logP3.92ALOGPS
logP6.12ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.52 m³·mol⁻¹ChemAxon
Polarizability44.51 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, Positivesplash10-0006-1019000000-9a8fe3feb4c0cf78c704Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0bt9-2000079000-baf3ce087cbbd232c928Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009400000-8e223e8c0524300b886dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0r00-0009000000-3cc3a682d34c75511576Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1229000000-ad7592e3a7e8a54a72f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0005900000-3ab7ee76895c964d14dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0019300000-e2ea5906c38e91c226edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054w-1956000000-cb17a097fffff0f5e247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009200000-70c754cbb19a7abf1447Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zg0-0029100000-24d82238ce09b59d98ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6039000000-98b561de0cb94be750a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-0009800000-89b2f7a8c36c56dd7caaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0029300000-ccac90dbef8b2da9983cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0535-2679000000-c64ef73f32eb43a0cd98Spectrum
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 IDHMDB0037299
FooDB IDFDB016318
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777182
ChEBI IDNot Available
PubChem Compound ID67261975
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.