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Showing Compound 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine (FDB020938)

Record Information
Version1.0
Creation date2010-04-08 22:15:21 UTC
Update date2019-11-26 03:19:39 UTC
Primary IDFDB020938
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine
Description1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine has been detected, but not quantified in, fruits and herbs and spices. This could make 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine.
CAS Number154490-59-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9ciHMDB
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0075 g/LALOGPS
logP4.45ALOGPS
logP3.55ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)5.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.81 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96.16 m³·mol⁻¹ChemAxon
Polarizability37.78 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H17NO4
IUPAC name17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene
InChI IdentifierInChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3
InChI KeyFYDZPRHXTQYOIW-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1
Average Molecular Weight347.364
Monoisotopic Molecular Weight347.115758037
Classification
Description Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentPhenanthridines and derivatives
Alternative Parents
Substituents
  • Phenanthridine
  • Isoquinoline
  • Naphthalene
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Methylpyridine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Acetal
  • Ether
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.61%; H 4.93%; N 4.03%; O 18.42%DFC
Melting PointMp 198-200°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gb9-0029000000-abe6eb2419b70e30ccbaSpectrum
Predicted GC-MS1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-82a3b57c63701da681372017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-3989ca736a1ce10a3b022017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0096000000-aabef0c7ff20b52147c92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-ad7f5607c28a620c9bb32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-27451b00ec063015131d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w90-0096000000-11c198dbd3c41a96fbca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-285d9e72a283daa290ab2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-87ce46586e97dc38bddf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0049000000-2de0deac8d80b256132e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-2282db83d9508a2924b02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-12261fd8f8ea293d1b5a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0049000000-b11e461655ba7cf4106b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777530
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41063
CRC / DFC (Dictionary of Food Compounds) IDNHG71-H:NHG71-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference