Np mrd loader

Record Information
Version1.0
Created at2024-05-03 19:25:28 UTC
Updated at2024-05-03 20:31:44 UTC
NP-MRD IDNP0333037
Secondary Accession NumbersNone
Natural Product Identification
Common NameCistadesertoside D
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H32O13
Average Mass552.5290 Da
Monoisotopic Mass552.18429 Da
IUPAC Name(2S,3R,4S,5S,6R)-2-{2-hydroxy-4-[(2S,3S)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{2-hydroxy-4-[(2S,3S)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1OC2=C(O[C@H]1CO)C(OC)=CC(\C=C\CO)=C2
InChI Identifier
InChI=1S/C26H32O13/c1-34-15-6-12(4-3-5-27)7-17-25(15)37-19(11-29)23(36-17)13-8-14(30)24(16(9-13)35-2)39-26-22(33)21(32)20(31)18(10-28)38-26/h3-4,6-9,18-23,26-33H,5,10-11H2,1-2H3/b4-3+/t18-,19+,20-,21+,22-,23+,26+/m1/s1
InChI KeyRUBPXAGFLWFLGJ-ABNZNUSBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500, CD3OD, simulated)nanzdchem@163.comNorth Minzu UniversityZe-Dong Nan2024-05-03View Spectrum
Species
Species of Origin
Species NameSourceReference
deserticola
      Not 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-0.71ChemAxon
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area196.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity133.43 m³·mol⁻¹ChemAxon
Polarizability55.92 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Nan ZD, Zhu YD, Deng CF, Yang JL, Ma XL, Jiang ZB, Jiang Y, Tu P: Cistadesertosides B-E, Four New Diastereomeric Lignan Glycosides from the Stems of Cultural Cistanche deserticola in Tarim Desert. Chem Biodivers. 2023 Dec;20(12):e202301600. doi: 10.1002/cbdv.202301600. Epub 2023 Nov 23. [PubMed:37963833 ]