Austalide K (CHEM024184)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:32:52 UTC
Update Date2016-11-09 01:17:50 UTC
Accession NumberCHEM024184
Identification
Common NameAustalide K
ClassSmall Molecule
DescriptionAustalide K is a mycotoxin of the food storage mould (Aspergillus ustus
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC25H32O5
Average Molecular Mass412.519 g/mol
Monoisotopic Mass412.225 g/mol
CAS Registry Number87833-53-2
IUPAC Name10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione
Traditional Name10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione
SMILESCOC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2
InChI IdentifierInChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3
InChI KeyJCUWKPURUZEBFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct ParentIsoflavanols
Alternative Parents
Substituents
  • Isoflavanol
  • Dibenzopyran
  • Xanthene
  • Naphthopyran
  • Isobenzofuranone
  • Chromane
  • Benzopyran
  • Naphthalene
  • 1-benzopyran
  • Phthalide
  • Isocoumaran
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Cyclic ketone
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen 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 Solubility0.001 g/LALOGPS
logP4.59ALOGPS
logP5ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)15.19ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity114.06 m³·mol⁻¹ChemAxon
Polarizability45.92 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, Positivesplash10-02a2-0309000000-9556b362cd30533f8b7cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0093500000-2b97cb428e1ddc6efc1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0494100000-36911c6640dacb8a6d54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-0942000000-7146aa4735f94e41cf05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0002900000-94c8964a0d063116030eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1249700000-7396bbfd7a29561cb44fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004s-1937000000-52d00a3d0afe7973d041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0002900000-1e9d954882c5b2580cd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-2169300000-ae2c073c0ac1e66f1bffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-4097100000-aa3cc4d3e6e150992091Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-612dcdef2b32320e3ae9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0003900000-cf03a28d5f500b351923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1469500000-4d4c290882dc09a87011Spectrum
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 IDHMDB0030157
FooDB IDFDB001966
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26503486
ChEBI IDNot Available
PubChem Compound ID13942822
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.