Hericenone B (CHEM030224)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:44:53 UTC
Update Date2016-11-09 01:19:02 UTC
Accession NumberCHEM030224
Identification
Common NameHericenone B
ClassSmall Molecule
DescriptionHericenone B is found in mushrooms. Hericenone B is isolated from the edible lions mane mushroom (Hericium erinaceum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC27H31NO4
Average Molecular Mass433.539 g/mol
Monoisotopic Mass433.225 g/mol
CAS Registry Number126654-53-3
IUPAC Name6-[(2Z)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one
Traditional Name6-[(2Z)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOC1=C(C\C=C(\C)CC(=O)C=C(C)C)C(O)=C2C(=O)N(CCC3=CC=CC=C3)CC2=C1
InChI IdentifierInChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10-
InChI KeyZJTHOPGQZOXEJX-GRSHGNNSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Isoindolone
  • Isoindole
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Tertiary carboxylic acid amide
  • Enone
  • Carboxamide group
  • Lactam
  • Ketone
  • Ether
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen 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 Solubility0.0027 g/LALOGPS
logP4.29ALOGPS
logP5.79ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)7.8ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.84 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity129.96 m³·mol⁻¹ChemAxon
Polarizability49.8 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-8219300000-5c2a15d9287559c3706eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-059x-9101700000-1ceb49a3ca27aff51357Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0202900000-98323d4c3626bec8cbc2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-8869200000-a39a3e02cef51c059bc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5910000000-8e3fba60fd278b7b998cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1001900000-852dad5cd5424cd050a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-9136800000-3e23bec647ffa5a08289Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r7-9334000000-adeb8dee8af5a38a37ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-be9d741d50f12b95b569Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1029600000-ab9d3fe9613c2d8c4f6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ke-6295300000-542e0f902595e7adf5a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001u-0009300000-ccbce8cf0a4e8f4d9333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-2349100000-98a27ec4a2ea10654195Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4910000000-be93b0b523e960616c87Spectrum
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 IDHMDB0036548
FooDB IDFDB015451
Phenol Explorer IDNot Available
KNApSAcK IDC00023976
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777163
ChEBI IDNot Available
PubChem Compound ID131752008
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.