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Record Information
Version2.0
Created at2024-09-11 23:29:08 UTC
Updated at2024-09-11 23:29:08 UTC
NP-MRD IDNP0339773
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2R,3R)-pinobanksin
Description(2R,3R)-pinobanksin belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively. Based on a literature review very few articles have been published on (2R,3R)-pinobanksin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H11O5
Average Mass271.2490 Da
Monoisotopic Mass271.06120 Da
IUPAC Name3,5-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-olate
Traditional Name3,5-dihydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-olate
CAS Registry NumberNot Available
SMILES
OC1C(OC2=CC([O-])=CC(O)=C2C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/p-1
InChI KeySUYJZKRQHBQNCA-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavanonols. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentFlavanonols
Alternative Parents
Substituents
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavanonol
  • Hydroxyflavonoid
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenoxide
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic anion
  • 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
logP2.42ChemAxon
pKa (Strongest Acidic)7.76ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity81.2 m³·mol⁻¹ChemAxon
Polarizability26.59 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References