Artonin B (CHEM028691)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:37:44 UTC
Update Date2016-11-09 01:18:44 UTC
Accession NumberCHEM028691
Identification
Common NameArtonin B
ClassSmall Molecule
DescriptionConstituent of Artocarpus heterophyllus (jackfruit). Artonin B is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Artonin bMeSH
Chemical FormulaC30H30O7
Average Molecular Mass502.555 g/mol
Monoisotopic Mass502.199 g/mol
CAS Registry Number124693-70-5
IUPAC Name5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
Traditional Name5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
SMILESCC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O
InChI IdentifierInChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3
InChI KeyIGNKZOMBJGAKHN-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • 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 Solubility0.0068 g/LALOGPS
logP4.86ALOGPS
logP6.15ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.12ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity144.6 m³·mol⁻¹ChemAxon
Polarizability54.86 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, Positivesplash10-000i-1000900000-c4f514094c0c384fc52eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-1000029000-7e0ad14555092c54338aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1000980000-b0e8d30bdb7e2c321f54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hi2-2100910000-39694d7a34e2dec24781Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0170-9527800000-f970f2b5cb1acb473585Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000290000-c70677c6e730d2bfe8e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0010970000-dc25d34c8ad44b79fd06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-0351900000-0b01b65a98d9c90b3267Spectrum
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
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, Positivesplash10-0f79-0090250000-7dd066fbdb79c38212a8Spectrum
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 IDHMDB0034667
FooDB IDFDB013192
Phenol Explorer IDNot Available
KNApSAcK IDC00029738
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10138595
ChEBI IDNot Available
PubChem Compound ID11964501
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.