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Record Information
Version2.0
Created at2022-04-28 01:57:51 UTC
Updated at2022-04-28 01:57:51 UTC
NP-MRD IDNP0056077
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-4'-Methylepigallocatechin
Description (-)-4'-Methylepigallocatechin is found in Crossopetalum gaumeri, Elaeodendron balae, Elaeodendron croceum, Elaeodendron glaucum , Flemingia macrophylla, Heisteria pallida, Kokoona zeylanica, Maytenus heterophylla , Maytenus rigida, Ouratea sp., Parapiptadenia rigida, Prionostemma aspera and Salacia oblonga.
Structure
Thumb
Synonyms
ValueSource
4'-MeEGCMeSH
4'-O-Methyl-epigallocatechinMeSH
4'-O-MethylepigallocatechinMeSH
Ouratea-catechinChEMBL
Chemical FormulaC16H16O7
Average Mass320.2940 Da
Monoisotopic Mass320.08960 Da
IUPAC Name(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Nameourateacatechin
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O
InChI Identifier
InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1
InChI KeyITDYPNOEEHONAH-UKRRQHHQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentEpigallocatechins
Alternative Parents
Substituents
  • Epigallocatechin
  • 4p-methoxyflavonoid-skeleton
  • 7-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Resorcinol
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Oxacycle
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP0.98ALOGPS
logP1.64ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.46 m³·mol⁻¹ChemAxon
Polarizability31.2 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 IDFDB029968
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound176920
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available