Mukoenine B (CHEM033930)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:20 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033930
Identification
Common NameMukoenine B
ClassSmall Molecule
DescriptionMukoenine B is found in herbs and spices. Mukoenine B is an alkaloid from Murraya koenigii (curryleaf tree).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3,7-Dimethyl-2,6-octadienyl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 9ciHMDB
3-Formyl-1-geranyl-2-hydroxycarbazoleHMDB
Clausenatine aHMDB
Chemical FormulaC23H25NO2
Average Molecular Mass347.450 g/mol
Monoisotopic Mass347.189 g/mol
CAS Registry Number155519-82-7
IUPAC Name1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde
Traditional Name1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde
SMILESCC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O
InChI IdentifierInChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11-
InChI KeyHYKYGURKMDNXGG-WJDWOHSUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Aromatic monoterpenoid
  • Monoterpenoid
  • Hydroxyindole
  • Indole
  • Aryl-aldehyde
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Pyrrole
  • Azacycle
  • Aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • 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 Solubility0.00063 g/LALOGPS
logP5.61ALOGPS
logP6.54ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)7.88ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.09 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.08 m³·mol⁻¹ChemAxon
Polarizability39.53 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-07yi-7294000000-14a85318aee68eb048c8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0zfr-6209500000-dbca80cee2472bb15185Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0119000000-4579a576585bbea5aacdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6493000000-82fcd63fdb358d2d1ba7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9110000000-2a906efcb88b1f62ff6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-dbe457a8c18fa7e05fbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-4eb9444d8dc622e69b25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-1935000000-aa133de81be827d4d854Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-05ac4a26ff2e3947323eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0109000000-b088cf9d0d480e4d46baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00te-2490000000-d974cb729bc6b441979eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-0e8db80bb5d6ba34ba8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-6169000000-d6caeed3a518d0b3562eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gi-5490000000-9c8956a5bb4936d631e5Spectrum
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 IDHMDB0040788
FooDB IDFDB020604
Phenol Explorer IDNot Available
KNApSAcK IDC00026903
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777510
ChEBI IDNot Available
PubChem Compound ID131752937
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.