Cyclo(glycylglycylleucylleucylleucylprolylprolylphenylalanyl) (CHEM032786)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:41:56 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032786
Identification
Common NameCyclo(glycylglycylleucylleucylleucylprolylprolylphenylalanyl)
ClassSmall Molecule
DescriptionConstituent of the fruit peel of Citrus aurantium. Cyclo(glycylglycylleucylleucylleucylprolylprolylphenylalanyl) is found in citrus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC41H62N8O8
Average Molecular Mass794.995 g/mol
Monoisotopic Mass794.469 g/mol
CAS Registry NumberNot Available
IUPAC Name24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone
Traditional Name24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.0³,⁷]triacontan-2,8,11,14,17,20,23,26-octone
SMILESCC(C)CC1NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O
InChI IdentifierInChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,55)(H,47,54)
InChI KeyYXKOCURCFHLHSM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen 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 Solubility0.097 g/LALOGPS
logP1.74ALOGPS
logP0.53ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.63ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area215.22 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity210.41 m³·mol⁻¹ChemAxon
Polarizability85.01 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0000000900-3b140731f6e5041319b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00vi-6122000900-8d3d47dcca9756307cdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9431221000-3df21a638cdfda4ebec0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f96-0100100900-77a06c1cd698e1a6e308Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004u-3000000900-b790a35295c2637d5cdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-5973331200-60504394a6564d931f1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-39344cf83ad5a362e5e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3000000900-ddaca048494b4a315433Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000001200-c5780139309cb47d6f7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000900-2e9b40ec27d0c8b24ca2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000000900-aa66305911b8a94a8afeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0537-2000009100-ea590a1d4013c69b670bSpectrum
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 IDNot Available
FooDB IDFDB019056
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID85372972
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available