Edulisin I (CHEM024600)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:48:30 UTC
Update Date2016-11-09 01:17:55 UTC
Accession NumberCHEM024600
Identification
Common NameEdulisin I
ClassSmall Molecule
DescriptionEdulisin I is found in green vegetables. Edulisin I is a constituent of Angelica edulis
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl 3-methylbut-2-enoic acidHMDB
Chemical FormulaC28H26O8
Average Molecular Mass490.501 g/mol
Monoisotopic Mass490.163 g/mol
CAS Registry Number96608-82-1
IUPAC Name8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate
Traditional Name8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C28H26O8/c1-16(2)15-23(32)35-26-24-20(12-8-18-9-14-21(30)34-25(18)24)33-27(26)28(3,4)36-22(31)13-7-17-5-10-19(29)11-6-17/h5-15,26-27,29H,1-4H3/b13-7+
InChI KeyJZZJEBOMWXWTEY-NTUHNPAUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Coumaric acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen 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 Solubility0.0021 g/LALOGPS
logP4.67ALOGPS
logP5.6ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.85 m³·mol⁻¹ChemAxon
Polarizability49.96 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0532-7952200000-a3f2107504cad3cac203Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-017i-7191030000-0158cacba609898e5cc2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0035-5749800000-1729ad4b805aa4bbdd33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9432100000-4a16a824e2e3444e4328Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9850000000-6661717e33e091c7996bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06sa-4643900000-3cee3513884730a3286fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fv-3935200000-ba0433bdaab8bd261be6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-4921000000-7b8cfff2c79a80af0888Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-0539500000-97b600414b228e82d46cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0596400000-3b37dce4dab12a530bb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2941100000-4d1c8a984097fabf3254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0900000000-780997b7705ef91ea2dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4911200000-0fc44503a5ed9e2c1f4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-5920100000-720987cd6101cf698dadSpectrum
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 IDHMDB0030594
FooDB IDFDB002487
Phenol Explorer IDNot Available
KNApSAcK IDC00019854
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013235
ChEBI ID172712
PubChem Compound ID131751055
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.