NP-MRD: Showing NP-Card for 2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside (NP0043414)

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Record Information

Version

1.0

Created at

2021-06-21 00:49:45 UTC

Updated at

2021-06-30 00:19:05 UTC

NP-MRD ID

NP0043414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside

Provided By

JEOL Database JEOL Logo

Description

(2S,3R,4S,5S)-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside is found in Hypericum humifusum and Hypericum humifusum ssp. austral. It was first documented in 2013 (Rouis, Z., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5S)-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

 46 48  0  0  0  0            999 V2000
    0.6853   -0.4045   -4.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 29  1  0  0  0  0
  6 30  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102493D          

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 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 14 35  1  0  0  0  0
 13 34  1  0  0  0  0
 10 33  1  0  0  0  0
  7 31  1  0  0  0  0
  4 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O10/c19-8-1-7(2-9(20)3-8)15(24)14-11(22)4-10(21)5-13(14)28-18-17(26)16(25)12(23)6-27-18/h1-5,12,16-23,25-26H,6H2/t12-,16-,17+,18-/m0/s1

> <INCHI_KEY>
JYUMFQAYFIHMCL-BIMQEMHKSA-N

> <FORMULA>
C18H18O10

> <MOLECULAR_WEIGHT>
394.332

> <EXACT_MASS>
394.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.275011520801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.9270390936666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.369414099821883

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.095022487404085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526598508374973

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
92.71990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.6853   -0.4045   -4.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -0.2569   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    0.9149   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    2.1596   -3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.2737   -2.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.4753   -3.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    3.1651   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    1.9146   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    1.8357    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.7820   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.3176   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -2.6501   -2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.9970   -3.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.6987   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -3.4082   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -4.3992    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -2.0925    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -1.0336   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    0.2834   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.6543    0.9407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4152    0.3542    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.7194    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    2.2283    3.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6009    2.9496    2.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    2.6834    2.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8584    4.1184    2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    2.1729    1.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3366    2.4775    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    2.2644   -3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    5.1540   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    4.0321   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.8990    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.1871   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -2.1792   -4.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -4.7186   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -5.2540   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.9308    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.1273    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.1660    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.4100    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    2.5052    4.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    2.3907    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    2.3318    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    4.4258    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    2.7104    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    3.4311    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 22 21  1  0
 18 19  1  0
 15 16  1  0
 11 12  2  0
 21 20  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 11  2  1  0
 12 13  1  0
  3  2  1  0
 20 27  1  0
  3 10  2  0
 27 25  1  0
 10  8  1  0
 17 15  1  0
  8  7  2  0
 25 23  1  0
  7  5  1  0
 15 14  2  0
  5  4  2  0
  4  3  1  0
 14 12  1  0
  5  6  1  0
 23 22  1  0
  8  9  1  0
 11 18  1  0
  2  1  2  0
 20 19  1  0
 28 46  1  0
 20 38  1  1
 23 41  1  1
 24 42  1  0
 25 43  1  1
 26 44  1  0
 27 45  1  6
 22 39  1  0
 22 40  1  0
 16 36  1  0
 17 37  1  0
 14 35  1  0
 13 34  1  0
 10 33  1  0
  7 31  1  0
  4 29  1  0
  6 30  1  0
  9 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       0.685  -0.405  -4.176  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.553  -0.257  -2.961  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.196   0.915  -2.449  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.004   2.160  -3.055  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.665   3.274  -2.548  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.439   4.475  -3.152  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.516   3.165  -1.451  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.720   1.915  -0.878  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.526   1.836   0.221  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.088   0.782  -1.378  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.070  -1.318  -2.055  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.002  -2.650  -2.496  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.553  -2.997  -3.745  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.390  -3.699  -1.669  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.877  -3.408  -0.402  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.277  -4.399   0.447  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.994  -2.092   0.044  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.597  -1.034  -0.779  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.766   0.283  -0.446  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.713   0.654   0.941  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.415   0.354   1.481  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.290   0.719   2.857  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.448   2.228   3.028  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.601   2.950   2.365  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.785   2.683   2.444  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.858   4.118   2.437  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.989   2.173   1.015  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.337   2.478   0.620  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.669   2.264  -3.902  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.982   5.154  -2.717  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.020   4.032  -1.037  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.740   0.899   0.381  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.253  -0.187  -0.918  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.540  -2.179  -4.294  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.314  -4.719  -2.031  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.189  -5.254  -0.009  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.423  -1.931   1.027  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.498   0.127   1.497  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.027   0.166   3.450  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.710   0.410   3.177  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.388   2.505   4.086  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.969   2.391   1.649  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.609   2.332   3.077  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.938   4.426   2.294  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.333   2.710   0.320  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.452   3.431   0.804  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   11    3    1                                                  
CONECT    3    2   10    4                                                  
CONECT    4    5    3   29                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   30                                                       
CONECT    7    8    5   31                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   32                                                       
CONECT   10    3    8   33                                                  
CONECT   11   12    2   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   34                                                       
CONECT   14   15   12   35                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15   36                                                       
CONECT   17   18   15   37                                                  
CONECT   18   17   19   11                                                  
CONECT   19   18   20                                                       
CONECT   20   21   27   19   38                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   39   40                                             
CONECT   23   24   25   22   41                                             
CONECT   24   23   42                                                       
CONECT   25   26   27   23   43                                             
CONECT   26   25   44                                                       
CONECT   27   28   20   25   45                                             
CONECT   28   27   46                                                       
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   22                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    0.6853   -0.4045   -4.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -0.2569   -2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    0.9149   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    2.1596   -3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.2737   -2.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    4.4753   -3.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    3.1651   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    1.9146   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    1.8357    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.7820   -1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.3176   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -2.6501   -2.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.9970   -3.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.6987   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -3.4082   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -4.3992    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -2.0925    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -1.0336   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    0.2834   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    0.6543    0.9407 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4152    0.3542    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.7194    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    2.2283    3.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6009    2.9496    2.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    2.6834    2.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8584    4.1184    2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    2.1729    1.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3366    2.4775    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    2.2644   -3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    5.1540   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    4.0321   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    0.8990    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.1871   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -2.1792   -4.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -4.7186   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -5.2540   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.9308    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.1273    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.1660    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.4100    3.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    2.5052    4.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    2.3907    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    2.3318    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    4.4258    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    2.7104    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    3.4311    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 22 21  1  0
 18 19  1  0
 15 16  1  0
 11 12  2  0
 21 20  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 11  2  1  0
 12 13  1  0
  3  2  1  0
 20 27  1  0
  3 10  2  0
 27 25  1  0
 10  8  1  0
 17 15  1  0
  8  7  2  0
 25 23  1  0
  7  5  1  0
 15 14  2  0
  5  4  2  0
  4  3  1  0
 14 12  1  0
  5  6  1  0
 23 22  1  0
  8  9  1  0
 11 18  1  0
  2  1  2  0
 20 19  1  0
 28 46  1  0
 20 38  1  1
 23 41  1  1
 24 42  1  0
 25 43  1  1
 26 44  1  0
 27 45  1  6
 22 39  1  0
 22 40  1  0
 16 36  1  0
 17 37  1  0
 14 35  1  0
 13 34  1  0
 10 33  1  0
  7 31  1  0
  4 29  1  0
  6 30  1  0
  9 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₁₀

Average Mass

394.3320 Da

Monoisotopic Mass

394.09000 Da

IUPAC Name

(2S,3R,4S,5S)-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S)-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C18H18O10/c19-8-1-7(2-9(20)3-8)15(24)14-11(22)4-10(21)5-13(14)28-18-17(26)16(25)12(23)6-27-18/h1-5,12,16-23,25-26H,6H2/t12-,16-,17+,18-/m0/s1

InChI Key

JYUMFQAYFIHMCL-BIMQEMHKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum humifusum	LOTUS Database	35616633
Hypericum humifusum ssp. austral	JEOL database	Rouis, Z., et al, J. Nat. Prod. 76, 979 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Benzophenone
Diphenylmethane
Aryl-phenylketone
O-glycosyl compound
Pentose monosaccharide
Phenoxy compound
Phenol ether
Resorcinol
Aryl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Aldehyde
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	0.23	ALOGPS
logP	0.93	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.72 m³·mol⁻¹	ChemAxon
Polarizability	36.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rouis, Z., et al. (2013). Rouis, Z., et al, J. Nat. Prod. 76, 979 (2013). J. Nat. Prod..

Showing NP-Card for 2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside (NP0043414)

MOL for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

3D MOL for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

3D SDF for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

3D-SDF for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

PDB for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

3D PDB for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

SMILES for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

INCHI for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

Structure for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)

3D Structure for NP0043414 (2,3',4,5',6-pentahydroxybenzophenone 2-O-alpha-L-arabinopyranoside)