Artonin F (CHEM029120)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:56:43 UTC
Update Date2016-11-09 01:18:49 UTC
Accession NumberCHEM029120
Identification
Common NameArtonin F
ClassSmall Molecule
DescriptionArtonin F is found in breadfruit. Artonin F is a constituent of Artocarpus communis (breadfruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H30O7
Average Molecular Mass502.555 g/mol
Monoisotopic Mass502.199 g/mol
CAS Registry Number129683-94-9
IUPAC Name12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-3,9,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁵,¹⁰.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one
Traditional Nameartonin F
SMILESCC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2
InChI IdentifierInChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3
InChI KeyGKWNQOINHKVKOT-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 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 Solubility0.0046 g/LALOGPS
logP5.64ALOGPS
logP5.77ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-8.2ChemAxon
pKa (Strongest Basic)10.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity142.81 m³·mol⁻¹ChemAxon
Polarizability55.76 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-2010900000-894b679da4ecccb6ab84Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-2103029000-74e85e677504c2962917Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1000890000-91be348d980d829445bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0mi2-2000910000-580b6bc418795d1276f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-5012900000-edc6d990665b7adb1473Spectrum
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, Negativesplash10-067r-0142900000-7d345ce4231a982b9ed4Spectrum
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, Positivesplash10-0f79-0090250000-51ff50700d8384e3ac9cSpectrum
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 IDHMDB0035187
FooDB IDFDB013833
Phenol Explorer IDNot Available
KNApSAcK IDC00013489
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10211392
ChEBI IDNot Available
PubChem Compound ID14680593
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.