Np mrd loader

Record Information
Version2.0
Created at2024-09-11 12:51:42 UTC
Updated at2024-09-11 12:51:42 UTC
NP-MRD IDNP0337880
Secondary Accession NumbersNone
Natural Product Identification
Common NameHyacinthin
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H27O13
Average Mass595.5320 Da
Monoisotopic Mass595.14462 Da
IUPAC Name(Z)-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
Traditional Name(Z)-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
CAS Registry NumberNot Available
SMILES
OC1C(C\[O+]=C(/O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O
InChI Identifier
InChI=1/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/b8-3+
InChI KeyQAOBEOXFSUJDJL-FPYGCLRLNA-O
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-2.3ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area240.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity165.5 m³·mol⁻¹ChemAxon
Polarizability58.46 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available