Mucronine D (CHEM023065)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:48:40 UTC
Update Date2016-11-09 01:17:37 UTC
Accession NumberCHEM023065
Identification
Common NameMucronine D
ClassSmall Molecule
DescriptionAlkaloid from the stem bark of Zizyphus jujuba (Chinese date) and Zizyphus jujuba variety inermis. Mucronine D is found in fruits.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Daechuine S9HMDB
Mucronine aHMDB
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]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropanimidateGenerator
Chemical FormulaC37H51N5O6
Average Molecular Mass661.831 g/mol
Monoisotopic Mass661.384 g/mol
CAS Registry Number38496-00-3
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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid
SMILESCCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C/NC1=O
InChI IdentifierInChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16-
InChI KeyYTPWZBXRZAQHQB-VLGSPTGOSA-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
  • Leucine 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 Solubility0.0057 g/LALOGPS
logP4.12ALOGPS
logP3.49ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)8.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.78 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity185.76 m³·mol⁻¹ChemAxon
Polarizability71.52 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0002-3900001000-e7534b630b25ddcf8051Spectrum
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 (TMS_3_1) - 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 GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-0212609000-ba1ed4c2e14488bb2a77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900200000-ea270df8531ce01818dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-8902000000-64dd7879b58dc1ecf58eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0100009000-47e9a97e8053b3023ee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06xx-2527419000-c2cc91feabba2df58168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0601-3749502000-38ea25f504561c1dd579Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-0160409000-d4390c58dab2ef369787Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-3591708000-2900c66bcc7f365e46fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9701000000-3cf66f6fce4d0f2027baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-0010509000-6cbfb554ec64d8d49c94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1609302000-717f87ef3d798d9c6cb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-2629141000-c8d9a0aca4b343ccd280Spectrum
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 IDHMDB0029335
FooDB IDFDB000396
Phenol Explorer IDNot Available
KNApSAcK IDC00028609
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4523151
ChEBI IDNot Available
PubChem Compound ID5373023
Kegg Compound IDC10009
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.