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Record Information
Version2.0
Created at2022-09-06 00:35:05 UTC
Updated at2022-09-06 00:35:05 UTC
NP-MRD IDNP0222685
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,4'-bis(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',6,6'-tetrol
Description4,4'-Bis(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',6,6'-tetrol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 4,4'-bis(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',6,6'-tetrol is found in Sargassum spinuligerum. Based on a literature review very few articles have been published on 4,4'-bis(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',6,6'-tetrol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H18O12
Average Mass498.3960 Da
Monoisotopic Mass498.07983 Da
IUPAC Name4,4'-bis(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',6,6'-tetrol
Traditional Name4,4'-bis(2,4,6-trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',6,6'-tetrol
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(OC2=CC(O)=C(C(O)=C2)C2=C(O)C=C(OC3=C(O)C=C(O)C=C3O)C=C2O)C(O)=C1
InChI Identifier
InChI=1S/C24H18O12/c25-9-1-17(31)23(18(32)2-9)35-11-5-13(27)21(14(28)6-11)22-15(29)7-12(8-16(22)30)36-24-19(33)3-10(26)4-20(24)34/h1-8,25-34H
InChI KeyBICWTCCUKKMENM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sargassum spinuligerumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassNot Available
Direct ParentTannins
Alternative Parents
Substituents
  • Tannin
  • Diphenylether
  • Biphenyl
  • Diaryl ether
  • Benzenetriol
  • Phloroglucinol derivative
  • Phenoxy compound
  • Resorcinol
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Polyol
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.59ChemAxon
pKa (Strongest Acidic)6.45ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area220.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity123.48 m³·mol⁻¹ChemAxon
Polarizability46.3 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound163192773
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]