Citrusin II (CHEM032023)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:05:23 UTC
Update Date2016-11-09 01:19:23 UTC
Accession NumberCHEM032023
Identification
Common NameCitrusin II
ClassSmall Molecule
DescriptionIsolated from Citrus sinensis (orange). Citrusin II is found in sweet orange and citrus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC37H44N8O7
Average Molecular Mass712.808 g/mol
Monoisotopic Mass712.333 g/mol
CAS Registry Number139626-29-2
IUPAC Name21-benzyl-18-[(1H-indol-3-yl)methyl]-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone
Traditional Name21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone
SMILESCC1NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O
InChI IdentifierInChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)
InChI KeyQRRCCRJORDBZGC-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
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • 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 Solubility0.088 g/LALOGPS
logP1.36ALOGPS
logP-0.94ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity187.8 m³·mol⁻¹ChemAxon
Polarizability72.15 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2111126900-313fb49ca295f8db5adcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9320443000-78f21e1b6898468d5936Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9440200000-0d9514c688078b19ebc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-8120129300-80e4c902ae956260143aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100015000-d8cff4c4cdf35afb5084Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00tu-9611312000-9fc4b171dfb8d53c2780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-4f8f22af78e087510b07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0100000900-33e5ea1c1002f5a74832Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-4900001000-c9a084e5e0f52e6517caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000900-e4991e8a4fe790adacdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0100090800-1a54fc4cfb2999fb70a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-7900120000-a0ffe191facdbba8f3b7Spectrum
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 IDHMDB0303681
FooDB IDFDB018075
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID57472659
ChEBI IDNot Available
PubChem Compound ID85632472
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available