Jubanine A (CHEM024229)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:34:34 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024229
Identification
Common NameJubanine A
ClassSmall Molecule
DescriptionAlkaloid from the stem bark of Zizyphus jujuba (Chinese date). Jubanine A is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{1-[(13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropanimidateGenerator
Chemical FormulaC40H49N5O6
Average Molecular Mass695.847 g/mol
Monoisotopic Mass695.368 g/mol
CAS Registry Number60375-07-7
IUPAC Name(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid
Traditional Name(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid
SMILESCCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C/NC1=O
InChI IdentifierInChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/b21-19-
InChI KeyYDFMRHVTUVJMHS-VZCXRCSSSA-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
  • Phenylalanine or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Anisole
  • Aralkylamine
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Tertiary amine
  • Carboxamide group
  • Amino acid or derivatives
  • Lactam
  • Tertiary aliphatic amine
  • Secondary carboxylic acid amide
  • Azacycle
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • 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 Solubility0.003 g/LALOGPS
logP4.7ALOGPS
logP3.87ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)8.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.78 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity196.71 m³·mol⁻¹ChemAxon
Polarizability74.13 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-0002-4900101000-b48adf37e5612cc7a231Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0302059000-af271ddabe3e9409f106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900020000-ce003cb5f8bf0c2db962Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-4901000000-79387cb4c5fdab345c2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0100009000-fd68c89f57fa0305ebcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05i3-1718039000-4aa8181dc6762f2a90f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kft-3948152000-81e249ed2f0f13f54c97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0002119000-9ff00ba526801d0e978fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-3923456000-5855f83fcd64da706a62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059y-5900000000-32fa76f89f577258d8a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0001019000-d90717b78192c1308ca0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-1619184000-4b951b2fc93901e328a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1219110000-ec7eb83924160f912f64Spectrum
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 IDHMDB0030205
FooDB IDFDB002023
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 ID101316794
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.