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Record Information
Version2.0
Created at2022-04-28 00:57:06 UTC
Updated at2022-04-28 00:57:06 UTC
NP-MRD IDNP0054667
Secondary Accession NumbersNone
Natural Product Identification
Common Name2',4'-Dihydroxy-2,3',6'-trimethoxychalcone
Description2',4'-Dihydroxy-2,3',6'-trimethoxychalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2',4'-dihydroxy-2,3',6'-trimethoxychalcone is considered to be a flavonoid. 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone is found in Scutellaria barbata and Scutellaria discolor . Based on a literature review very few articles have been published on 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H18O6
Average Mass330.3360 Da
Monoisotopic Mass330.11034 Da
IUPAC Name(2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
Traditional Name(2E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
COC1=C(\C=C\C(=O)C2=C(OC)C=C(O)C(OC)=C2O)C=CC=C1
InChI Identifier
InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+
InChI KeyCRKKMWPCJTZZRE-CMDGGOBGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scutellaria barbataLOTUS Database
Scutellaria discolorPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxychalcones
Alternative Parents
Substituents
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Cinnamic acid or derivatives
  • Methoxyphenol
  • Dimethoxybenzene
  • P-dimethoxybenzene
  • Anisole
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Resorcinol
  • Styrene
  • Aryl ketone
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Ketone
  • Ether
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.07ALOGPS
logP3.46ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.76ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.23 m³·mol⁻¹ChemAxon
Polarizability34.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00006967
Chemspider ID10270520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21636239
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available