Lepidine D (CHEM027049)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:27:55 UTC
Update Date2016-11-09 01:18:23 UTC
Accession NumberCHEM027049
Identification
Common NameLepidine D
ClassSmall Molecule
DescriptionLepidine D is found in brassicas. Lepidine D is an alkaloid from Lepidium sativum (garden cress).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Oxopropanal N-phenylhydrazoneHMDB
PYRUVALDEHYDE-1-phenylhydrazoneHMDB
Chemical FormulaC20H18N4O2
Average Molecular Mass346.383 g/mol
Monoisotopic Mass346.143 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol
Traditional Name3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol
SMILESOC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1
InChI IdentifierInChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)
InChI KeyKDBJPLXCURQBOE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.038 g/LALOGPS
logP3.57ALOGPS
logP2.85ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)7.33ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.82 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.51 m³·mol⁻¹ChemAxon
Polarizability36.25 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1892000000-918b396ea9d79ead5967Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fka-4759300000-aedac457cd16d6ad4576Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0109000000-6659a6eb2bab6da839c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bb-0946000000-e8ce2436dd11464b13d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-ab99f5aa018afe3ebc87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0119000000-ddfc3a206bf343feefe2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0329000000-5a2a5a3ea245f783b05aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05al-2910000000-1119cda222a3767aae78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1129000000-9091dc949885bab34736Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-3966000000-21d96e93660776ceb410Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0603-3910000000-0012224ad5f044039588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-0fe39c503da0aa31ad2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0239000000-159e4478aa0899f77a35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-0910000000-85699f7893ef8919cf0aSpectrum
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 IDHMDB0032716
FooDB IDFDB010677
Phenol Explorer IDNot Available
KNApSAcK IDC00028461
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776949
ChEBI ID175381
PubChem Compound ID100927766
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.