Artocarpanone A (CHEM034366)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:51:52 UTC
Update Date2016-11-09 01:21:06 UTC
Accession NumberCHEM034366
Identification
Common NameArtocarpanone A
ClassSmall Molecule
DescriptionArtocarpanone A is found in fruits. Artocarpanone A is a constituent of the roots of Artocarpus heterophyllus (jackfruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2',5-Dihydroxy-4',7-dimethoxyflavanoneHMDB
Chemical FormulaC17H16O6
Average Molecular Mass316.305 g/mol
Monoisotopic Mass316.095 g/mol
CAS Registry NumberNot Available
IUPAC Name5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=CC(O)=C(C=C1)C1CC(=O)C2=C(O)C=C(OC)C=C2O1
InChI IdentifierInChI=1S/C17H16O6/c1-21-9-3-4-11(12(18)5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3
InChI KeySNKAPDDRKJEOFE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 4p-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavanone
  • 5-hydroxyflavonoid
  • Flavan
  • Chromone
  • Methoxyphenol
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.08 g/LALOGPS
logP2.79ALOGPS
logP2.82ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.98ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.24 m³·mol⁻¹ChemAxon
Polarizability32.36 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0f79-0794000000-3fdb932d4e9caa1307a6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0072-5453900000-7f0122e0b419b420d926Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0529000000-4123b392425f036b18d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0921000000-97705177ffc5943b480bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kk-1900000000-a0841125050c869fd103Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-9ca4ea3691c4fd014446Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0395000000-596b0a9e1501250c7204Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01b9-3690000000-a09fdc623817430e1724Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0409000000-5fca66afbf0ff3ca5066Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-9f86ac3d170b87bb9bc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-ff30aa4d3f57671329deSpectrum
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 IDHMDB0041234
FooDB IDFDB021137
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24846543
ChEBI IDNot Available
PubChem Compound ID15227613
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.