Np mrd loader

Record Information
Version2.0
Created at2024-09-10 23:54:07 UTC
Updated at2024-09-10 23:54:08 UTC
NP-MRD IDNP0335102
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpinacetin 3-(2''-feruloylgentiobioside)
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC39H42O21
Average Mass846.7440 Da
Monoisotopic Mass846.22186 Da
IUPAC Name2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1
InChI Identifier
InChI=1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+
InChI KeyJPWBILVSQWPLAW-WEVVVXLNNA-N
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
logP0.65ChemAxon
pKa (Strongest Acidic)6.9ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area319.51 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity200.65 m³·mol⁻¹ChemAxon
Polarizability81.86 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available