Np mrd loader

Record Information
Version2.0
Created at2024-09-11 05:43:55 UTC
Updated at2024-09-11 05:43:56 UTC
NP-MRD IDNP0336327
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarthamidin 6,7-diglucoside
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H32O16
Average Mass612.5370 Da
Monoisotopic Mass612.16903 Da
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2
InChI KeyYIVXUBJSZSRYMU-UHFFFAOYNA-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
logP-2ChemAxon
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area265.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity137.56 m³·mol⁻¹ChemAxon
Polarizability59.51 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available