You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:32 UTC
Update Date2019-07-23 06:05:55 UTC
HMDB IDHMDB0030222
Secondary Accession Numbers
  • HMDB30222
Metabolite Identification
Common NameBicyclomahanimbine
DescriptionBicyclomahanimbine is found in herbs and spices. Bicyclomahanimbine is an alkaloid from the leaves of Murraya koenigii (curryleaf tree
Structure
Data?1563861955
Synonyms
ValueSource
1,2,2a,10,10C,11,11a,11b-octahydro-2a,4,11,11-Tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9ciHMDB
Chemical FormulaC23H25NO
Average Molecular Weight331.4507
Monoisotopic Molecular Weight331.193614427
IUPAC Name13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5,7,9,12-hexaene
Traditional Name13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5,7,9,12-hexaene
CAS Registry Number31077-94-8
SMILES
CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C
InChI Identifier
InChI=1S/C23H25NO/c1-12-11-14-13-7-5-6-8-16(13)24-20(14)17-19-18-15(22(19,2)3)9-10-23(18,4)25-21(12)17/h5-8,11,15,18-19,24H,9-10H2,1-4H3
InChI KeyCUSONBTUCOAEMV-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These 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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point145 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.4e-05 g/LALOGPS
logP5.39ALOGPS
logP5.3ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
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
Polarizability39.14 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-0296000000-b1dba52f01241e88021fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-0403eec6ca80f83bcfabJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0609000000-4213e3d590575ad089fdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-2900000000-1a8edd717756db42dabeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0109000000-42110e9936cda58954a9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0309000000-ad3e72f5aac47de9e79bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004u-0943000000-30b6bb4988fa181f4cfcJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002041
KNApSAcK IDNot Available
Chemspider ID4474705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5315364
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .