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Record Information
Version2.0
Created at2022-04-28 04:58:24 UTC
Updated at2022-04-28 04:58:25 UTC
NP-MRD IDNP0059786
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one
Description5,2'-Dihydroxy-7-methoxy- 6,8-dimethylflavone 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, 5,2'-dihydroxy-7-methoxy- 6,8-dimethylflavone is considered to be a flavonoid. 5-Hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one is found in Trianthema portulacastrum . Based on a literature review very few articles have been published on 5,2'-Dihydroxy-7-methoxy- 6,8-dimethylflavone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H16O5
Average Mass312.3210 Da
Monoisotopic Mass312.09977 Da
IUPAC Name5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-chromen-4-one
Traditional Name5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1C)C1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
InChI KeyFXMUJVDVKKTZCR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trianthema portulacastrumPlant
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
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • 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 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
logP3.59ALOGPS
logP3.88ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.96ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.48 m³·mol⁻¹ChemAxon
Polarizability32.63 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 IDC00013385
Chemspider ID24843210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44257614
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References