Jubanine B (CHEM024230)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:34:37 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024230
Identification
Common NameJubanine B
ClassSmall Molecule
DescriptionAlkaloid from the stem bark of Zizyphus jujuba (Chinese date). Jubanine B is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(Benzoylamino)-5-hydroxy-2,7-naphthalenedisulfonic acidHMDB
4-(Benzoylamino)-5-hydroxynaphthalene-2,7-disulphonic acidHMDB
4-Benzamido-5-hydroxy-2,7-naphthalenedisulfonic acidHMDB
8-(Benzoylamino)-1-hydroxy-3,6-naphthalenedisulfonic acidHMDB
8-Benzamido-1-hydroxy-3,6-naphthalenedisulfonic acidHMDB
8-Benzamido-1-naphthol-3,6-disulfonic acidHMDB
N-Benzoyl H-acidHMDB
N-Benzoyl-H acidHMDB
N-{1-[(13E)-10-benzyl-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 FormulaC43H47N5O6
Average Molecular Mass729.863 g/mol
Monoisotopic Mass729.353 g/mol
CAS Registry Number60375-08-8
IUPAC Name(Z)-N-{1-[(8E,11E,13E)-10-benzyl-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-[(8E,11E,13E)-10-benzyl-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
SMILESCOC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C
InChI IdentifierInChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+
InChI KeyFJSKSYVNULWVAZ-XTQSDGFTSA-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 ParentsNot Available
SubstituentsNot Available
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 Solubility0.0018 g/LALOGPS
logP4.88ALOGPS
logP4.2ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
pKa (Strongest Basic)8.26ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.78 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity207.73 m³·mol⁻¹ChemAxon
Polarizability77.59 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-0002-1900102000-8573b226bfd45928a17dSpectrum
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, Positivesplash10-0kaj-0411381900-250c6b7b1c72fee4e970Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0911010000-762017ea4d38a267a504Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0911000000-6660df47b936d95ff333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0305233900-6833190e3c594b22bb9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06tr-1503559500-3f816cadf8c1bfe65ab8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-8922443000-0c921ac174d457baad84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000900-ecadd90a60012c7ca76cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-2410592700-f808672fa2f3596048d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4109710000-8119c48c62fb1fb47bc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-958bc20c208bdc3ef05dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3933443700-2e89e78a576a6e7a8fe3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-055f-6900000100-433e5c78955eab25f05aSpectrum
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 IDHMDB0030206
FooDB IDFDB002024
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 ID101316795
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.