Americanin B (CHEM030840)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:12:28 UTC
Update Date2016-11-09 01:19:09 UTC
Accession NumberCHEM030840
Identification
Common NameAmericanin B
ClassSmall Molecule
DescriptionAmericanin B is found in fruits. Americanin B is a constituent of the seeds of Phytolacca americana (pokeberry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Americanin bMeSH
Chemical FormulaC27H24O9
Average Molecular Mass492.474 g/mol
Monoisotopic Mass492.142 g/mol
CAS Registry Number77053-44-2
IUPAC Name(2E)-3-{3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl}prop-2-enal
Traditional Name(2E)-3-{3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl}prop-2-enal
SMILESOCC1OC2=C(OC1C1=CC3=C(OC(C(CO)O3)C3=CC(O)=C(O)C=C3)C=C1)C=C(\C=C\C=O)C=C2
InChI IdentifierInChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+
InChI KeyVDIFGESBHJLSFS-OWOJBTEDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxanes
Sub ClassPhenylbenzodioxanes
Direct ParentPhenylbenzo-1,4-dioxanes
Alternative Parents
Substituents
  • 2-phenylbenzo-1,4-dioxane
  • Benzo-1,4-dioxane
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Para-dioxin
  • Benzenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Ether
  • Oxacycle
  • Aldehyde
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • 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 Solubility0.021 g/LALOGPS
logP3.1ALOGPS
logP2.7ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area134.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity128.5 m³·mol⁻¹ChemAxon
Polarizability50.51 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0210900000-beca3e99c3d206d4bdd9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-6200049000-29d3e45ed245967481a4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0312900000-64475446763fa1c909deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0210900000-745e78b9e00aea8746f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-0910000000-359177e9fdd57650c3eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-a4492fbdd249415c899bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-0402900000-dbd90a9592280f063f28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-1920200000-21bd31af98517a0dbd56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0001900000-98c0719f6022e9bd138aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0112900000-21cee2262248e02e822aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-0322900000-ad6c912b7edd52020b98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0003900000-5de809821d9f6bbc4708Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0037-0002900000-c1264c0170936e1c941fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-009f-0625900000-e560d70ff502cb64ad9fSpectrum
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 IDHMDB0037338
FooDB IDFDB016360
Phenol Explorer IDNot Available
KNApSAcK IDC00055486
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30839456
ChEBI IDNot Available
PubChem Compound ID73352644
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.