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Record Information
Version2.0
Created at2022-09-05 21:18:30 UTC
Updated at2022-09-05 21:18:30 UTC
NP-MRD IDNP0220092
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Description5-Hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. 5-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is found in Teucrium heterophyllum. 5-Hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H16O6
Average Mass328.3200 Da
Monoisotopic Mass328.09469 Da
IUPAC Name5-hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Traditional Name5-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=CC=C2O1
InChI Identifier
InChI=1S/C18H16O6/c1-21-15-7-10(8-16(22-2)18(15)23-3)14-9-12(20)17-11(19)5-4-6-13(17)24-14/h4-9,19H,1-3H3
InChI KeyOAFFXIGVFHSWTA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Teucrium heterophyllumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent4'-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.24ALOGPS
logP2.84ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.34 m³·mol⁻¹ChemAxon
Polarizability33.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0140451
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093134
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13302209
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]