6,7-dehydrobaicalein (PAMDB120557)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120557
Identification
Name: 6,7-dehydrobaicalein
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C15H8O5
Average Molecular Weight: 268.225
Monoisotopic Molecular Weight: 268.03717
InChI Key: LSQWCIYRGVWPFX-UHFFFAOYSA-N
InChI:InChI=1S/C15H8O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,19H
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(C=CC(=CC=1)C2(=CC(=O)C3(C(O2)=CC(=O)C(=O)C(O)=3)))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pyrans
Sub ClassPyranones and derivatives
Direct Parent Pyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass268.2198ChemAxon
logP-0.0947ChemAxon
H-bond acceptors5ChemAxon
H-bond donors1ChemAxon
Rotatable bonds1ChemAxon
PSA84.5800ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity70.1798ChemAxon
Atoms28ChemAxon
Rings3ChemAxon
Heavy atoms20ChemAxon
Hydrogen atoms8ChemAxon
Heteroatoms5ChemAxon
N/O atoms5ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
baicalein + Hydrogen peroxide → 6,7-dehydrobaicalein + Water
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPD-15172