Artomunoxanthentrione (CHEM031332)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:34:18 UTC
Update Date2016-11-09 01:19:14 UTC
Accession NumberCHEM031332
Identification
Common NameArtomunoxanthentrione
ClassSmall Molecule
DescriptionArtomunoxanthentrione is found in breadfruit. Artomunoxanthentrione is a constituent of Artocarpus communis (breadfruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-Hydroxy-11-methoxy-3,3-dimethyl-9-(1-methylethenyl)-3H,7H-benzo[c]pyrano[3,2-H]xanthene-7,10,13-trioneHMDB
Chemical FormulaC26H20O7
Average Molecular Mass444.433 g/mol
Monoisotopic Mass444.121 g/mol
CAS Registry Number139921-73-6
IUPAC Name11-hydroxy-19-methoxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione
Traditional Nameartomunoxanthentrione
SMILESCOC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O
InChI IdentifierInChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3
InChI KeyHYOUKKTWDGSFHB-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
  • Naphthoquinone
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Naphthalene
  • Quinone
  • Styrene
  • Aryl ketone
  • Alkyl aryl ether
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Benzenoid
  • Vinylogous ester
  • Heteroaromatic compound
  • Vinylogous acid
  • Ketone
  • 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 Solubility0.0032 g/LALOGPS
logP3.59ALOGPS
logP4.36ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.35ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity124 m³·mol⁻¹ChemAxon
Polarizability46.6 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-02di-0245900000-1caa37663074ac21ecc1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fkc-2160940000-f47459376217f985dbf0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-ef56bbf91a362c67676aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1001900000-3c52c55bce04e38a1b45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-7009200000-21d5e2bdc9db7aa1e18aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-6514434bd7e567a0fcc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-ae83890b698b9f4ca952Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2009100000-1c917e7ecc14ef153008Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-9c332e1867173c33ceacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-cc10f19c75906d63703eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gy9-1009500000-68a57f279b19ec3a10d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-c811abcaebd5325a23e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-23be2a85fbab6ead9283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-0009700000-a34c3653ee38dd5a7d90Spectrum
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 IDHMDB0037913
FooDB IDFDB017069
Phenol Explorer IDNot Available
KNApSAcK IDC00013483
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24844329
ChEBI IDNot Available
PubChem Compound ID15725888
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.