Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:29:46 UTC
Updated at2024-09-11 23:29:47 UTC
NP-MRD IDNP0339775
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2S)-dihydrotricetin
Description Based on a literature review very few articles have been published on (2S)-dihydrotricetin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H11O7
Average Mass303.2470 Da
Monoisotopic Mass303.05103 Da
IUPAC Name5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-olate
Traditional Name5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-7-olate
CAS Registry NumberNot Available
SMILES
OC1=CC(=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C([O-])C=C2O
InChI Identifier
InChI=1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/p-1
InChI KeyUSQXPEWRYWRRJD-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.23ChemAxon
pKa (Strongest Acidic)7.82ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity85.8 m³·mol⁻¹ChemAxon
Polarizability28.77 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 ReferencesNot Available