Artonin A (CHEM028690)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:37:38 UTC
Update Date2016-11-09 01:18:44 UTC
Accession NumberCHEM028690
Identification
Common NameArtonin A
ClassSmall Molecule
DescriptionConstituent of Artocarpus heterophyllus (jackfruit). Artonin A is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC30H30O7
Average Molecular Mass502.555 g/mol
Monoisotopic Mass502.199 g/mol
CAS Registry Number124721-15-9
IUPAC Name12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
Traditional Name12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
SMILESCC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C1C(O)=CC(O)=C4OC3(C)C)C2=O
InChI IdentifierInChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3
InChI KeyCYONWSIQFYQFOS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranoxanthones
Alternative Parents
Substituents
  • Pyranoxanthone
  • Naphthopyranone
  • Naphthopyran
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • 1-naphthol
  • Naphthalene
  • Coumaran
  • Alkyl aryl ether
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Polyol
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.0046 g/LALOGPS
logP5.64ALOGPS
logP5.77ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-8.2ChemAxon
pKa (Strongest Basic)10.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity142.81 m³·mol⁻¹ChemAxon
Polarizability55.44 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-000i-2010900000-d1b74940cc2fadd8e319Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-2101029000-9f2d8088e8836178b607Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1000790000-1b684fcc18220fffb132Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0mi2-2000910000-3f7b7b1f18d851fec920Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-5012900000-93df3067b8098e573a96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000190000-7f355ecf8fba9337bbcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0010980000-3912a2c36f2adeaa2a60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-0233900000-2065714808ac832f82fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-db49500cd3a1fa636786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-db49500cd3a1fa636786Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-0090250000-7f35764058e7edececd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-27a32bd6c97a965edc44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-27a32bd6c97a965edc44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-0090010000-7e9d5fac0bdd16aa0613Spectrum
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 IDHMDB0034665
FooDB IDFDB013190
Phenol Explorer IDNot Available
KNApSAcK IDC00029737
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10211393
ChEBI IDNot Available
PubChem Compound ID14557102
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.