Bicyclomahanimbicine (CHEM024244)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:35:05 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024244
Identification
Common NameBicyclomahanimbicine
ClassSmall Molecule
DescriptionAlkaloid from the leaves of Murraya koenigii (curryleaf tree). Bicyclomahanimbicine is found in herbs and spices.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2,2a,10,10C,11,11a,11b-Octahydro-2a,7,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9ciHMDB
Chemical FormulaC23H25NO
Average Molecular Mass331.451 g/mol
Monoisotopic Mass331.194 g/mol
CAS Registry Number28613-80-1
IUPAC Name8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene
Traditional Name8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene
SMILESCC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1
InChI IdentifierInChI=1S/C23H25NO/c1-12-5-7-16-14(11-12)13-6-8-17-18(21(13)24-16)20-19-15(22(20,2)3)9-10-23(19,4)25-17/h5-8,11,15,19-20,24H,9-10H2,1-4H3
InChI KeyYNDNDGLKKJXJED-UHFFFAOYSA-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
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Indole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Ether
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • 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 Solubility2.1e-05 g/LALOGPS
logP5.39ALOGPS
logP5.3ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity100.86 m³·mol⁻¹ChemAxon
Polarizability39.47 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-2297000000-61f1682816d2f646cf98Spectrum
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, Positivesplash10-001i-0009000000-5a1ec8e3488e1eb4faf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0609000000-e777afe4cf651bb0a649Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-2901000000-071d39c4b1daec07bb6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0109000000-72e6ece784edec2070a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0309000000-c8384654d12c5de6daa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-0944000000-0dbbadd30a36ace0c33bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-1e05108e34c227de397dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-1e05108e34c227de397dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0009000000-f617eed7f9a787405a5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-35af93a389987bbaf8d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0409000000-8cc8e92dc851308da362Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-1419000000-e63265b3c1f39dc1de05Spectrum
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 IDHMDB0030221
FooDB IDFDB002040
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 ID77994099
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.