NP-MRD: Showing NP-Card for Salicifolioside A (NP0060797)

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Record Information

Version

2.0

Created at

2022-04-28 05:46:54 UTC

Updated at

2022-04-28 05:46:54 UTC

NP-MRD ID

NP0060797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salicifolioside A

Description

Salicifolioside a belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, salicifolioside a is considered to be a flavonoid. Salicifolioside A is found in Persicaria decipiens and Polygonum salicifolium . Based on a literature review very few articles have been published on Salicifolioside a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207472D          

 44 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282207472D          

 44 47  0  0  1  0            999 V2000
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    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 26 42  1  6  0  0  0
 25 43  1  1  0  0  0
 24 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0060797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(OC)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O15/c1-39-15-10-16(27(40-2)22(34)19(15)14(31)9-8-13-6-4-3-5-7-13)42-29-26(38)24(36)21(33)18(44-29)12-41-28-25(37)23(35)20(32)17(11-30)43-28/h3-7,10,17-18,20-21,23-26,28-30,32-38H,8-9,11-12H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1

> <INCHI_KEY>
HIBKUVNPLDZFLK-YHRQVHEKSA-N

> <FORMULA>
C29H38O15

> <MOLECULAR_WEIGHT>
626.608

> <EXACT_MASS>
626.221070524

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.221019936965945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxy-3,6-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.5015750943333338

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.90686140736193

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.633034769782162

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
147.22960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-3,6-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    3   21                                                       
CONECT   21   20                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   44                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42   26                                                            
CONECT   43   25                                                            
CONECT   44   24                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₅

Average Mass

626.6080 Da

Monoisotopic Mass

626.22107 Da

IUPAC Name

1-(2-hydroxy-3,6-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

Traditional Name

1-(2-hydroxy-3,6-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(OC)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C29H38O15/c1-39-15-10-16(27(40-2)22(34)19(15)14(31)9-8-13-6-4-3-5-7-13)42-29-26(38)24(36)21(33)18(44-29)12-41-28-25(37)23(35)20(32)17(11-30)43-28/h3-7,10,17-18,20-21,23-26,28-30,32-38H,8-9,11-12H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1

InChI Key

HIBKUVNPLDZFLK-YHRQVHEKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Persicaria decipiens	LOTUS Database	35616633
Polygonum salicifolium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Fatty acyl glycoside of mono- or disaccharide
Cinnamylphenol
Phenolic glycoside
Linear 1,3-diarylpropanoid
Fatty acyl glycoside
Alkyl-phenylketone
Alkyl glycoside
Glycosyl compound
Butyrophenone
Disaccharide
O-glycosyl compound
Methoxyphenol
Dimethoxybenzene
P-dimethoxybenzene
Phenylketone
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Alcohol
Hydrocarbon derivative
Aldehyde
Primary alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.42	ALOGPS
logP	-0.5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.23 m³·mol⁻¹	ChemAxon
Polarizability	62.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014627

Chemspider ID

8874512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10699171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Salicifolioside A (NP0060797)

MOL for NP0060797 (Salicifolioside A)

3D MOL for NP0060797 (Salicifolioside A)

3D SDF for NP0060797 (Salicifolioside A)

3D-SDF for NP0060797 (Salicifolioside A)

PDB for NP0060797 (Salicifolioside A)

3D PDB for NP0060797 (Salicifolioside A)

SMILES for NP0060797 (Salicifolioside A)

INCHI for NP0060797 (Salicifolioside A)

Structure for NP0060797 (Salicifolioside A)

3D Structure for NP0060797 (Salicifolioside A)