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Record Information
Version2.0
Created at2022-04-27 23:25:44 UTC
Updated at2022-04-27 23:25:45 UTC
NP-MRD IDNP0052340
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one
Description111537-41-8 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, 111537-41-8 is considered to be a flavonoid lipid molecule. 5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one is found in Carphochaete bigelovii, Gardenia carinata, Gardenia spp. , Gardenia tubifera, Lippia dulcis TREV., Murraya paniculata and Phyla dulcis. 111537-41-8 Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H18O8
Average Mass374.3450 Da
Monoisotopic Mass374.10017 Da
IUPAC Name5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
Traditional Name5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI Identifier
InChI=1S/C19H18O8/c1-23-14-6-9(5-11(21)18(14)25-3)12-7-10(20)16-13(27-12)8-15(24-2)19(26-4)17(16)22/h5-8,21-22H,1-4H3
InChI KeyWVDMIOIJGFCRJQ-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
  • 7-methoxyflavonoid-skeleton
  • 6-methoxyflavonoid-skeleton
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 3'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Chromone
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • 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
logP2.51ALOGPS
logP2.38ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area103.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.79 m³·mol⁻¹ChemAxon
Polarizability37.94 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 Compound183329
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available