Np mrd loader

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Record Information
Version1.0
Created at2023-10-05 12:00:27 UTC
Updated at2023-10-12 15:59:19 UTC
NP-MRD IDNP0331909
Secondary Accession NumbersNone
Natural Product Identification
Common NameChrysanthemumside B
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H27NO9
Average Mass437.4450 Da
Monoisotopic Mass437.16858 Da
IUPAC Name4-methoxy-3-(3-methyl-2-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-1,2-dihydroquinolin-2-one
Traditional Name4-methoxy-3-(3-methyl-2-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-1H-quinolin-2-one
CAS Registry NumberNot Available
SMILES
COC1=C(CC(=O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C(=O)NC2=CC=CC=C12
InChI Identifier
InChI=1/C21H27NO9/c1-21(2,31-20-17(27)16(26)15(25)13(9-23)30-20)14(24)8-11-18(29-3)10-6-4-5-7-12(10)22-19(11)28/h4-7,13,15-17,20,23,25-27H,8-9H2,1-3H3,(H,22,28)
InChI KeyNDWBWOWZMBNWRL-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP-0.78ChemAxon
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area154.78 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.42 m³·mol⁻¹ChemAxon
Polarizability43.67 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available