1-Isomangostin hydrate (CHEM023603)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:10:35 UTC
Update Date2016-11-09 01:17:44 UTC
Accession NumberCHEM023603
Identification
Common Name1-Isomangostin hydrate
ClassSmall Molecule
Description1-Isomangostin hydrate is found in fruits. 1-Isomangostin hydrate is a constituent of Garcinia mangostana (mangosteen)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isomangostin hydric acidGenerator
Chemical FormulaC24H28O7
Average Molecular Mass428.475 g/mol
Monoisotopic Mass428.184 g/mol
CAS Registry Number26063-95-6
IUPAC Name5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one
Traditional Name5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydro-1,7-dioxatetraphen-12-one
SMILESCOC1=C(CCC(C)(C)O)C2=C(OC3=C(C2=O)C2=C(CCC(C)(C)O2)C(O)=C3)C=C1O
InChI IdentifierInChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3
InChI KeyQEERGWNVXZILOR-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
  • 8-prenylated xanthone
  • Pyranoxanthone
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous ester
  • Tertiary alcohol
  • Ether
  • Oxacycle
  • Alcohol
  • 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 Solubility0.012 g/LALOGPS
logP3.97ALOGPS
logP3.88ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.62ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.9 m³·mol⁻¹ChemAxon
Polarizability46.08 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9037700000-ba80a1c8870d3301be6aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0059-4200039000-e41ec0314f2fc50cb5a5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0005900000-16b3ccd2c4549c3bb08dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1009100000-53c9a80c8202909da571Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-2019000000-597b103c6a022848079aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0001900000-73d1d117bca69ca9e649Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-0007900000-22a0f14b08a04419483dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-0259000000-c9a4a62649fed32cbd9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08i0-0003900000-e0d756c95e6b8565d46dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0019100000-e54e2926af97a4d549ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002r-0029000000-b386af622e7c827e36b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-9957a11a35e6d24b521aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0004900000-e6d57ee7c09bd9bcb521Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9i-0029200000-1a5ea179bb410fd199b2Spectrum
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 IDHMDB0029984
FooDB IDFDB001271
Phenol Explorer IDNot Available
KNApSAcK IDC00055595
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26342706
ChEBI ID1253308
PubChem Compound ID13873659
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.