Np mrd loader

Record Information
Version2.0
Created at2022-04-29 01:17:25 UTC
Updated at2022-04-29 01:17:25 UTC
NP-MRD IDNP0080236
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Dalmaisiose P
DescriptionDalmaisiose P belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Dalmaisiose P is found in Polygala dalmaisiana and Polygala myrtifolia. Based on a literature review very few articles have been published on Dalmaisiose P.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC67H80O35
Average Mass1445.3420 Da
Monoisotopic Mass1444.44801 Da
IUPAC Name(2S,3S,4R,5R)-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)-2-{[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxolan-3-yl benzoate
Traditional Name(2S,3S,4R,5R)-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)-2-{[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxolan-3-yl benzoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@]4(COC(=O)\C=C\C5=CC(OC)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1
InChI Identifier
InChI=1S/C67H80O35/c1-30-48(76)52(80)55(83)63(92-30)93-37-18-12-33(24-40(37)89-4)15-21-47(75)97-58-43(27-70)95-66(102-67(29-91-46(74)20-14-32-11-17-36(72)39(23-32)88-3)61(51(79)42(26-69)101-67)100-62(86)34-8-6-5-7-9-34)60(99-64-56(84)53(81)49(77)41(25-68)94-64)59(58)98-65-57(85)54(82)50(78)44(96-65)28-90-45(73)19-13-31-10-16-35(71)38(22-31)87-2/h5-24,30,41-44,48-61,63-66,68-72,76-85H,25-29H2,1-4H3/b19-13+,20-14+,21-15+/t30-,41+,42+,43+,44+,48-,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+,59-,60+,61-,63-,64-,65-,66+,67-/m0/s1
InChI KeyAGSFISNXCBMPLZ-JMOCGYEXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polygala dalmaisianaPlant
Polygala myrtifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Phenolic glycoside
  • Tetracarboxylic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • C-glycosyl compound
  • Methoxyphenol
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Styrene
  • Benzoyl
  • Phenol
  • Ketal
  • Fatty acid ester
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Oxolane
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Ether
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.61ALOGPS
logP0.92ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area519.41 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity338.06 m³·mol⁻¹ChemAxon
Polarizability140.69 ųChemAxon
Number of Rings9ChemAxon
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 IDC00045288
Chemspider ID9095635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10920388
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available