7-Chloro-6-demethylcepharadione B (CHEM033081)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:55:04 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033081
Identification
Common Name7-Chloro-6-demethylcepharadione B
ClassSmall Molecule
Description7-Chloro-6-demethylcepharadione B is found in herbs and spices. 7-Chloro-6-demethylcepharadione B is an alkaloid from Houttuynia cordata (Yu Xing Cao).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
a-D-Galactopyranuronosyl-(1->4)-a-D-galactopyranuronosyl-(1->4)-D-galacturonateHMDB
a-D-Galactopyranuronosyl-(1->4)-a-D-galactopyranuronosyl-(1->4)-D-galacturonic acidHMDB
alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonateHMDB
Α-D-galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonateHMDB
Α-D-galactopyranuronosyl-(1->4)-α-D-galactopyranuronosyl-(1->4)-D-galacturonic acidHMDB
alpha-Gala-gala-galaHMDB
Gala-(1-4)-gala-(1-4)-galaHMDB
Trigalacturonic acidHMDB
Chemical FormulaC18H12ClNO4
Average Molecular Mass341.745 g/mol
Monoisotopic Mass341.045 g/mol
CAS Registry Number149682-95-1
IUPAC Name8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Traditional Name8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
SMILESCOC1=C(OC)C2=C3C(NC(=O)C(=O)C3=C1)=C(Cl)C1=CC=CC=C21
InChI IdentifierInChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22)
InChI KeyDBNFUUYMTAGFDM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4,5-dioxoaporphines. These are alkaloids that contains the tetracyclic aporphine skeleton with two C=O groups at the 4- and 5-positions.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAporphines
Sub Class4,5-dioxoaporphines
Direct Parent4,5-dioxoaporphines
Alternative Parents
Substituents
  • 4,5-dioxoaporphine
  • Phenanthrene
  • Benzoquinoline
  • Chloronaphthalene
  • Quinolone
  • Isoquinolone
  • Naphthalene
  • Quinoline
  • Anisole
  • Aryl ketone
  • Alkyl aryl ether
  • Aryl halide
  • Aryl chloride
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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 Solubility0.0029 g/LALOGPS
logP3.67ALOGPS
logP3.22ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.11 m³·mol⁻¹ChemAxon
Polarizability33.5 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-0039000000-b36927b73d81915559c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-d5ade013dd31b72f404aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0029000000-f9146452f6b5ef6490c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0094000000-f885d4b8f098fa6fa1b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1009000000-a6f9080d52ba40eeefa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-8019000000-45078b293038b554408fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2194000000-47b5fb913d602de7c2bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-86fe7c3e239c0b8df2f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-86fe7c3e239c0b8df2f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-9824eefc20799fd5a3b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-8662e63add77dde7be2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-8662e63add77dde7be2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0096000000-ef8b6abf92fceb34a6e0Spectrum
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 IDHMDB0039757
FooDB IDFDB019405
Phenol Explorer IDNot Available
KNApSAcK IDC00053938
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777366
ChEBI ID190066
PubChem Compound ID131752718
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.