Erosnin (CHEM023185)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:53:27 UTC
Update Date2016-11-09 01:17:39 UTC
Accession NumberCHEM023185
Identification
Common NameErosnin
ClassSmall Molecule
DescriptionConstituent of the yam bean (Pachyrrhizus erosus). Erosnin is found in jicama and pulses.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
ErosininHMDB
ErosnineHMDB
Chemical FormulaC18H8O6
Average Molecular Mass320.253 g/mol
Monoisotopic Mass320.032 g/mol
CAS Registry NumberNot Available
IUPAC Name7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one
Traditional Name7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one
SMILESO=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2
InChI IdentifierInChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2
InChI KeyYQXNKHVPEJJBTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassCoumestans
Direct ParentCoumestans
Alternative Parents
Substituents
  • Coumestan
  • Angular furanocoumarin
  • Furanocoumarin
  • Linear furanocoumarin
  • Psoralen
  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Benzodioxole
  • Benzofuran
  • Furopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.06 g/LALOGPS
logP3.01ALOGPS
logP2.79ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.27 m³·mol⁻¹ChemAxon
Polarizability31.94 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-00di-0029000000-f784bb52dfddc4685143Spectrum
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, Positivesplash10-00di-0009000000-42ee91ab26bd4c02defcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-42ee91ab26bd4c02defcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-1096000000-629b918a20614410c3a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-ca4383ee499537764afeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-c5a3c11f780233a6ea12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0039000000-04756022a891deecde79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-95e06270969ab21afdb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-95e06270969ab21afdb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0029000000-381e9430d522736e939cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-2e51e1aea17539074300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-2e51e1aea17539074300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0029000000-e366d6351448e0f34f46Spectrum
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 IDHMDB0029465
FooDB IDFDB000586
Phenol Explorer IDNot Available
KNApSAcK IDC00009773
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4476095
ChEBI IDNot Available
PubChem Compound ID5317189
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.