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Record Information
Version2.0
Created at2022-04-28 04:58:46 UTC
Updated at2022-04-28 04:58:46 UTC
NP-MRD IDNP0059796
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxy-2-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-7-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one
DescriptionMuxiangrin i belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, muxiangrin I is considered to be a flavonoid lipid molecule. 5-Hydroxy-2-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-7-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one is found in Elsholtzia stauntonii and Persicaria nodosa. Muxiangrin i is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H22O6
Average Mass394.4230 Da
Monoisotopic Mass394.14164 Da
IUPAC Name5-hydroxy-2-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-7-methoxy-6,8-dimethyl-4H-chromen-4-one
Traditional Namemuxiangrine I
CAS Registry NumberNot Available
SMILES
COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1C)C1=CC(O)=C2OC(C)(C)C=CC2=C1
InChI Identifier
InChI=1S/C23H22O6/c1-11-19(26)18-15(24)10-17(28-21(18)12(2)20(11)27-5)14-8-13-6-7-23(3,4)29-22(13)16(25)9-14/h6-10,25-26H,1-5H3
InChI KeyPVTASJQBVPOLER-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Elsholtzia stauntoniiPlant
Polygonum nodosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassPyranoflavonoids
Direct ParentPyranoflavonoids
Alternative Parents
Substituents
  • Pyranoflavonoid
  • 7-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • 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
logP4.49ALOGPS
logP4.78ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.22ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity111.87 m³·mol⁻¹ChemAxon
Polarizability42.74 ųChemAxon
Number of Rings4ChemAxon
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 Compound44258380
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available