Np mrd loader

Record Information
Version2.0
Created at2024-05-03 19:25:28 UTC
Updated at2024-09-03 04:21:00 UTC
NP-MRD IDNP0333037
Natural Product DOIhttps://doi.org/10.57994/2330
Secondary Accession NumbersNone
Natural Product Identification
Common NameCistadesertoside D
DescriptionCistadesertoside D belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Cistadesertoside D was first documented in 2023 (PMID: 37963833). Based on a literature review very few articles have been published on Cistadesertoside D.
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
DescriptionThis compound belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxanes
Sub ClassPhenylbenzodioxanes
Direct ParentPhenylbenzo-1,4-dioxanes
Alternative Parents
Substituents
  • 2-phenylbenzo-1,4-dioxane
  • Fatty acyl glycoside of mono- or disaccharide
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Methoxyphenol
  • Benzo-1,4-dioxane
  • Fatty alcohol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • Para-dioxin
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
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 ReferencesNot Available