Eremopetasitenin B2 (CHEM024925)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:00:57 UTC
Update Date2016-11-09 01:17:58 UTC
Accession NumberCHEM024925
Identification
Common NameEremopetasitenin B2
ClassSmall Molecule
DescriptionEremopetasitenin B2 is found in green vegetables. Eremopetasitenin B2 is a constituent of Petasites japonicus (sweet coltsfoot)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4,13-Trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoic acidHMDB
3,4,13-Trimethyl-5-{[(2Z)-3-(methylsulphanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoateHMDB
3,4,13-Trimethyl-5-{[(2Z)-3-(methylsulphanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoic acidHMDB
Chemical FormulaC24H32O7S
Average Molecular Mass464.572 g/mol
Monoisotopic Mass464.187 g/mol
CAS Registry Number189100-15-0
IUPAC Name3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate
Traditional Name3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate
SMILESCS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C
InChI IdentifierInChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+
InChI KeyDDMWYCBISCBTIJ-PCGFSOLGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Tricarboxylic acid or derivatives
  • Enol ester epoxide
  • Fatty acid ester
  • Oxepane
  • Vinylogous thioester
  • Fatty acyl
  • Meta-dioxane
  • Gamma butyrolactone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Acrylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Thioenolether
  • Lactone
  • Oxacycle
  • Carboxylic acid derivative
  • Oxirane
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organosulfur compound
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.0029 g/LALOGPS
logP4.26ALOGPS
logP5.03ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)17.61ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity119.26 m³·mol⁻¹ChemAxon
Polarizability48.37 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-7059200000-98f909865942c692fd4dSpectrum
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, Positivesplash10-014i-4316900000-de3a3fff92a79e161f16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-100s-9313200000-33977fcb5c039497ad5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-9120000000-9aab5d0c647592b0de83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-9004700000-8ae2a13dd08f64e17477Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9002100000-16280365ff5da5ce7131Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9002000000-f58784f134b3c5300ed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-9000800000-cfc6e613d7ad9d86bcfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9021100000-d779ffd6d1812399b52eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000200000-a5f7e4bfef2c77b52600Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0004900000-c7f726363e2f4b5a0b90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0093200000-31bb754c57892f6e1195Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9027200000-80fd362ef7a56b9df350Spectrum
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 IDHMDB0030901
FooDB IDFDB002866
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013283
ChEBI ID192057
PubChem Compound ID131751095
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.