Artonin Q (CHEM034257)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:47:09 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034257
Identification
Common NameArtonin Q
ClassSmall Molecule
DescriptionConstituent of the bark of Artocarpus heterophyllus (jackfruit). Artonin Q is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylic acidGenerator
Chemical FormulaC31H30O8
Average Molecular Mass530.565 g/mol
Monoisotopic Mass530.194 g/mol
CAS Registry Number161017-00-1
IUPAC Namemethyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate
Traditional Namemethyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate
SMILESCOC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C
InChI IdentifierInChI=1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3
InChI KeyRYPVESRWZADKJR-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.0029 g/LALOGPS
logP3.99ALOGPS
logP5.61ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity147.32 m³·mol⁻¹ChemAxon
Polarizability57.45 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-00di-0000910000-0877e80e92859e8f4444Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0bt9-1000109000-706625b6a65ff7fa5df0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Artonin Q,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2000790000-e0578fbd8cde92e22bedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cki-4001920000-3d3da64c90d22a220c5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-6001900000-b1fc72443bc40b355155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000390000-0e8c9b6e68db26b7fa3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-1001980000-a3acffa4cd6f2b3a0a84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-0114900000-fd1c9ca5d1e0fe08abc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000920000-d4c7805266250c03c614Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000930000-26725b6d34188a721fd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1000970000-9b7709d574688ceba046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000390000-e25d1223b12f5c7e3dc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0000910000-d9eb174a1b7bd6f58235Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01u9-1001910000-5da9d312c29b8d4cff2cSpectrum
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 IDHMDB0041124
FooDB IDFDB021006
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131753034
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.