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Record Information
Version2.0
Created at2022-04-27 23:54:36 UTC
Updated at2022-04-27 23:54:36 UTC
NP-MRD IDNP0053132
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-Desmethylkalmiatin
Description8-Desmethylkalmiatin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 8-desmethylkalmiatin is considered to be a flavonoid lipid molecule. 8-Desmethylkalmiatin is found in Callistemon acuminatus, Callistemon cocineus, Callistemon juniperinus, Callistemon macropunctatus, Callistemon rigidus, Callistemon salignus, Callistemon salignus var.viridiflorus, Callistemon speciosus, Callistemon teretifolius and Kalmia latifolia . 8-Desmethylkalmiatin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H18O6
Average Mass342.3470 Da
Monoisotopic Mass342.11034 Da
IUPAC Name5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one
Traditional Name8-desmethylkalmiatin
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(C)=C(OC)C=C2O1
InChI Identifier
InChI=1S/C19H18O6/c1-10-13(23-3)9-14-15(16(10)20)17(21)19(24-4)18(25-14)11-5-7-12(22-2)8-6-11/h5-9,20H,1-4H3
InChI KeyDFXKVAVMILIIHO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 3-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • 3-methoxychromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.58ALOGPS
logP3.38ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.55ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.64 m³·mol⁻¹ChemAxon
Polarizability35.99 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259656
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available