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Record Information
Version2.0
Created at2022-04-27 23:28:33 UTC
Updated at2022-04-27 23:28:34 UTC
NP-MRD IDNP0052426
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavone
Description5-Hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]Flavone 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, 5-hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]Flavone is considered to be a flavonoid. 5-Hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavone is found in Derris obtusa. Based on a literature review very few articles have been published on 5-Hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]Flavone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H16O4
Average Mass320.3440 Da
Monoisotopic Mass320.10486 Da
IUPAC Name5-hydroxy-8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-f]chromen-4-one
Traditional Name5-hydroxy-8,8-dimethyl-2-phenylpyrano[2,3-f]chromen-4-one
CAS Registry NumberNot Available
SMILES
CC1(C)OC2=CC(O)=C3C(=O)C=C(OC3=C2C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C20H16O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-11,22H,1-2H3
InChI KeyVCUYDJLATCCAGU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Derris obtusaPlant
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
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen 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
logP4.67ALOGPS
logP4.21ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.59ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity93.35 m³·mol⁻¹ChemAxon
Polarizability34.41 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 IDC00004043
Chemspider ID24843238
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15383190
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available