Show more...
Record Information
Version2.0
Created at2022-04-28 02:30:54 UTC
Updated at2022-04-28 02:30:54 UTC
NP-MRD IDNP0056908
Secondary Accession NumbersNone
Natural Product Identification
Common NamePumilaisoflavone A
DescriptionPumilaisoflavone a belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, pumilaisoflavone a is considered to be a flavonoid lipid molecule. Pumilaisoflavone A is found in Tephrosia pumila . Pumilaisoflavone a is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H28O7
Average Mass464.5140 Da
Monoisotopic Mass464.18350 Da
IUPAC Name3-{3,5-dimethoxy-4-[(2-methylbut-3-en-2-yl)oxy]phenyl}-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
Traditional Namepumilaisoflavone A
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1OC(C)(C)C=C)C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O
InChI Identifier
InChI=1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3
InChI KeyKUMFNGIFCQBBKW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tephrosia pumilaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct Parent6-prenylated isoflavanones
Alternative Parents
Substituents
  • 6-prenylated isoflavanone
  • 3p-methoxyisoflavone
  • Isoflavone
  • Hydroxyisoflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen 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
logP5.47ALOGPS
logP5.54ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity129.72 m³·mol⁻¹ChemAxon
Polarizability50.64 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound14035924
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available