Austalide C (CHEM028191)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:16:53 UTC
Update Date2016-11-09 01:18:38 UTC
Accession NumberCHEM028191
Identification
Common NameAustalide C
ClassSmall Molecule
DescriptionAustalide C is a metabolite of Aspergillus ustus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
18-(Acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetic acidHMDB
Chemical FormulaC30H38O11
Average Molecular Mass574.616 g/mol
Monoisotopic Mass574.241 g/mol
CAS Registry Number81543-03-5
IUPAC Name18-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate
Traditional Name18-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate
SMILESCOC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C34OC(CC(OC(C)=O)C13C)(OC)OC4(C)C)O2
InChI IdentifierInChI=1S/C30H38O11/c1-14-18-13-36-25(33)22(18)24(34-8)17-10-19-27(6,39-23(14)17)11-21(38-16(3)32)30-26(4,5)40-29(35-9,41-30)12-20(28(19,30)7)37-15(2)31/h19-21H,10-13H2,1-9H3
InChI KeyCSYWTGORJHMPOT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Isobenzofuranone
  • Phthalide
  • Isocoumaran
  • Tricarboxylic acid or derivatives
  • Anisole
  • Alkyl aryl ether
  • Carboxylic acid orthoester
  • Oxepane
  • Ortho ester
  • Benzenoid
  • Oxane
  • Meta-dioxolane
  • Carboxylic acid ester
  • Lactone
  • Orthocarboxylic acid derivative
  • Ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP3.35ALOGPS
logP2.44ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)15.19ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.05 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.07 m³·mol⁻¹ChemAxon
Polarizability59.57 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-07bf-1011190000-101a66938c4ddfdbf1ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a7i-0031090000-885a109de990410e314dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0044390000-dafb4367476428276501Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btl-3569650000-a5160ce749fa44496762Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-1000190000-520a1b93c32c47d66d52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5c-2000390000-21521b326b091ff87750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210640000-c00025a30c8bee9a1a8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-b7df46c40ff8edf92ba4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000190000-f19eb86cee902ce5a626Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-060v-1010090000-edcbf67af712f298fc5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-70026168810e96bef30aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-1000290000-109d8c4cfee6ecf7b065Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000020000-aeb1a4f5e9e36a2a0dadSpectrum
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 IDHMDB0034075
FooDB IDFDB012333
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013698
ChEBI IDNot Available
PubChem Compound ID131751523
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.