Np mrd loader

Record Information
Version2.0
Created at2024-09-11 07:01:30 UTC
Updated at2024-09-11 07:01:31 UTC
NP-MRD IDNP0336598
Secondary Accession NumbersNone
Natural Product Identification
Common NameZizybeoside II
Description It was first documented in 2008 (PMID: 19294855). Based on a literature review very few articles have been published on Zizybeoside II (PMID: 31451286).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H38O16
Average Mass594.5630 Da
Monoisotopic Mass594.21599 Da
IUPAC Name2-{[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C(O)C(CO)OC(OCC3=CC=CC=C3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2
InChI KeyBEDWWZCYHCGAKV-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-4.1ChemAxon
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area257.68 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity130.11 m³·mol⁻¹ChemAxon
Polarizability58.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 References
  1. Xiong H, Zhang AH, Zhao QQ, Yan GL, Sun H, Wang XJ: Discovery of quality-marker ingredients of Panax quinquefolius driven by high-throughput chinmedomics approach. Phytomedicine. 2020 Aug;74:152928. doi: 10.1016/j.phymed.2019.152928. Epub 2019 Apr 12. [PubMed:31451286 ]
  2. Niu JW, Zhang QW, Gong MX, Yan LH, Zhu JJ, Wang ZM, Li QF: [Determination of zizybeoside II of Ziziphus jujuba by HPLC]. Zhongguo Zhong Yao Za Zhi. 2008 Dec;33(24):2935-7. [PubMed:19294855 ]