Artonin V (CHEM034247)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:46:32 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034247
Identification
Common NameArtonin V
ClassSmall Molecule
DescriptionArtonin V is found in fruits. Artonin V is a constituent of the root bark of Artocarpus altilis (breadfruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5,7-Dihydroxy-3,8-bis(3-methyl-2-butenyl)-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9ciHMDB
Chemical FormulaC25H26O7
Average Molecular Mass438.470 g/mol
Monoisotopic Mass438.168 g/mol
CAS Registry Number158642-43-4
IUPAC Name5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one
Traditional Name5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one
SMILESCC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O
InChI IdentifierInChI=1S/C25H26O7/c1-12(2)5-7-14-17(26)11-21(30)22-23(31)15(8-6-13(3)4)24(32-25(14)22)16-9-19(28)20(29)10-18(16)27/h5-6,9-11,26-30H,7-8H2,1-4H3
InChI KeyHZQCZAYJXNCOSH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent8-prenylated flavones
Alternative Parents
Substituents
  • 8-prenylated flavone
  • 3-prenylated flavone
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Hydroxyquinol derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.0075 g/LALOGPS
logP4.22ALOGPS
logP5.44ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)6.42ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.68 m³·mol⁻¹ChemAxon
Polarizability46.6 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ea-3019800000-f39d55efa44b0d17929dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-000l-1000029000-359cd041db704378ac5cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-dd486a1a222d9fd3a5c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0006900000-ab1650fad9ae5edcfdf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-0629400000-54b9ca1d849f4c2e68bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-c34e42b820ea6128d411Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-c34e42b820ea6128d411Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-0190100000-551f9fc347924b7cd7edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1005900000-6e636900208bf298ac48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0api-7009500000-d9aa75f5ad194f0349b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9181200000-797ba9e43019f01785efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-b5f2afccea7aeee35d79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000900000-b5f2afccea7aeee35d79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0090400000-abe70962087c06a131ceSpectrum
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 IDHMDB0041114
FooDB IDFDB020996
Phenol Explorer IDNot Available
KNApSAcK IDC00054548
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777537
ChEBI ID175538
PubChem Compound ID129687399
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.