NP-MRD: Showing NP-Card for 2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+ (NP0043415)

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Record Information

Version

1.0

Created at

2021-06-21 00:49:47 UTC

Updated at

2021-06-30 00:19:05 UTC

NP-MRD ID

NP0043415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+

Provided By

JEOL Database JEOL Logo

Description

2-(4-O-Acetyl-beta-D-xylopyranosyloxy)-3',4,5',6-tetrahydroxybenzophenone 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-(4''-acetyl)-beta-D-xylopyranosi+ is found in Hypericum humifusum, Hypericum humifusum ssp. austral and Hypericum thasium. It was first documented in 2013 (Rouis, Z., et al.). Based on a literature review very few articles have been published on 2-(4-O-Acetyl-beta-D-xylopyranosyloxy)-3',4,5',6-tetrahydroxybenzophenone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102493D          

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     RDKit          3D

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  Mrv1652306212102493D          

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   -2.3271    5.9032    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    5.0758    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    2.8174    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    2.9307   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.8726    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.9997    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.5942    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.1771    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 15  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
 20 18  1  0  0  0  0
  8 28  1  0  0  0  0
 20 27  2  0  0  0  0
 28 30  1  0  0  0  0
 27 25  1  0  0  0  0
 11 12  2  0  0  0  0
 25 24  2  0  0  0  0
 30  5  1  0  0  0  0
 24 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 21  2  0  0  0  0
 21 20  1  0  0  0  0
 14 15  2  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 17 10  2  0  0  0  0
 18 19  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
 29 49  1  0  0  0  0
  8 38  1  6  0  0  0
  5 35  1  1  0  0  0
 30 50  1  6  0  0  0
 31 51  1  0  0  0  0
 28 48  1  1  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
 13 40  1  0  0  0  0
 11 39  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 27 47  1  0  0  0  0
 24 45  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 26 46  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[C@]2([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(C(=O)C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11/c1-8(21)30-15-7-29-20(19(28)18(15)27)31-14-6-12(24)5-13(25)16(14)17(26)9-2-10(22)4-11(23)3-9/h2-6,15,18-20,22-25,27-28H,7H2,1H3/t15-,18+,19-,20+/m1/s1

> <INCHI_KEY>
IFQTWVGHIGUIEQ-NMLACTOBSA-N

> <FORMULA>
C20H20O11

> <MOLECULAR_WEIGHT>
436.369

> <EXACT_MASS>
436.100561464

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45084827307318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl acetate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.3681645039999997

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.36941760026023

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.095022672931496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.687783367910792

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
101.87140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.1262   -5.0637    3.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -3.5878    3.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.8042    4.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.2359    2.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.8345    2.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3035   -1.7346    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.5941    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -0.3050    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0307    0.6712   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.7494   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -0.2781   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.1557   -3.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -1.1864   -4.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    0.9671   -4.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.9784   -3.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    3.0358   -3.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.9017   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    3.0434   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    3.6134   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    3.5815    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    4.2998    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    4.8447    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    5.5331    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    4.6781    2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    3.9598    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    3.7314    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    3.4422    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.1976    1.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7973    0.9777    1.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.9866    2.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -0.4416    3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -5.3417    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -5.6010    4.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -5.3336    4.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.5355    3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.6412    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.8831    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.3933   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.2051   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -0.9796   -5.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.0668   -5.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    3.5328   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    4.4417    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    5.9032    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    5.0758    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    2.8174    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    2.9307   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.8726    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.9997    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.5942    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.1771    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 17 15  1  0
  7  8  1  0
  5  4  1  0
 30 31  1  0
 28 29  1  0
 17 18  1  0
 15 16  1  0
 20 18  1  0
  8 28  1  0
 20 27  2  0
 28 30  1  0
 27 25  1  0
 11 12  2  0
 25 24  2  0
 30  5  1  0
 24 22  1  0
 12 14  1  0
 22 21  2  0
 21 20  1  0
 14 15  2  0
 22 23  1  0
  5  6  1  0
 25 26  1  0
 17 10  2  0
 18 19  2  0
  8  9  1  0
 10 11  1  0
  4  2  1  0
  6  7  1  0
  2  3  2  0
 10  9  1  0
  2  1  1  0
 29 49  1  0
  8 38  1  6
  5 35  1  1
 30 50  1  6
 31 51  1  0
 28 48  1  1
  6 36  1  0
  6 37  1  0
 13 40  1  0
 11 39  1  0
 14 41  1  0
 16 42  1  0
 27 47  1  0
 24 45  1  0
 21 43  1  0
 23 44  1  0
 26 46  1  0
  1 32  1  0
  1 33  1  0
  1 34  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  C   UNK     0       0.126  -5.064   3.995  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.124  -3.588   3.992  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.306  -2.804   4.827  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.877  -3.236   2.918  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.248  -1.835   2.808  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.304  -1.735   1.699  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.665  -1.594   0.429  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.057  -0.305   0.261  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.031   0.671  -0.148  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.354   0.749  -1.478  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.088  -0.278  -2.395  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.470  -0.156  -3.729  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.170  -1.186  -4.571  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.145   0.967  -4.179  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.442   1.978  -3.272  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.159   3.036  -3.775  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.033   1.902  -1.924  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.394   3.043  -1.040  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.465   3.613  -1.270  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.528   3.582   0.039  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.135   4.300   1.079  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.357   4.845   2.096  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.995   5.533   3.086  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.978   4.678   2.106  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.387   3.960   1.075  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.957   3.731   1.135  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.137   3.442   0.022  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.389   0.198   1.565  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.797   0.978   1.291  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.010  -0.987   2.455  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.615  -0.442   3.632  0.00  0.00           O+0
HETATM   32  H   UNK     0       0.712  -5.342   3.115  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.825  -5.601   4.010  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.690  -5.334   4.893  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.701  -1.536   3.762  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.916  -2.641   1.662  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.974  -0.883   1.864  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.273  -0.393  -0.501  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.606  -1.205  -2.099  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.518  -0.980  -5.455  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.464   1.067  -5.211  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.531   3.533  -3.010  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.214   4.442   1.096  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.327   5.903   3.687  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.360   5.076   2.904  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.099   2.817   0.807  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.633   2.931  -0.791  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.062   0.873   2.108  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.259   1.000   2.160  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.759  -1.594   1.962  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.709  -1.177   4.279  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   30    6   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    8    6                                                       
CONECT    8    7   28    9   38                                             
CONECT    9    8   10                                                       
CONECT   10   17   11    9                                                  
CONECT   11   12   10   39                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   40                                                       
CONECT   14   12   15   41                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15   42                                                       
CONECT   17   15   18   10                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   27   21                                                  
CONECT   21   22   20   43                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   44                                                       
CONECT   24   25   22   45                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   46                                                       
CONECT   27   20   25   47                                                  
CONECT   28   29    8   30   48                                             
CONECT   29   28   49                                                       
CONECT   30   31   28    5   50                                             
CONECT   31   30   51                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    0.1262   -5.0637    3.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -3.5878    3.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.8042    4.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -3.2359    2.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.8345    2.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3035   -1.7346    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.5941    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -0.3050    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0307    0.6712   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.7494   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -0.2781   -2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.1557   -3.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -1.1864   -4.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    0.9671   -4.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.9784   -3.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    3.0358   -3.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.9017   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    3.0434   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    3.6134   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    3.5815    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    4.2998    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    4.8447    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    5.5331    3.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    4.6781    2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    3.9598    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    3.7314    1.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    3.4422    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.1976    1.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7973    0.9777    1.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.9866    2.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -0.4416    3.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -5.3417    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -5.6010    4.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -5.3336    4.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.5355    3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162   -2.6412    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -0.8831    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -0.3933   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.2051   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -0.9796   -5.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.0668   -5.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    3.5328   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    4.4417    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    5.9032    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    5.0758    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    2.8174    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    2.9307   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.8726    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    0.9997    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.5942    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.1771    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 17 15  1  0
  7  8  1  0
  5  4  1  0
 30 31  1  0
 28 29  1  0
 17 18  1  0
 15 16  1  0
 20 18  1  0
  8 28  1  0
 20 27  2  0
 28 30  1  0
 27 25  1  0
 11 12  2  0
 25 24  2  0
 30  5  1  0
 24 22  1  0
 12 14  1  0
 22 21  2  0
 21 20  1  0
 14 15  2  0
 22 23  1  0
  5  6  1  0
 25 26  1  0
 17 10  2  0
 18 19  2  0
  8  9  1  0
 10 11  1  0
  4  2  1  0
  6  7  1  0
  2  3  2  0
 10  9  1  0
  2  1  1  0
 29 49  1  0
  8 38  1  6
  5 35  1  1
 30 50  1  6
 31 51  1  0
 28 48  1  1
  6 36  1  0
  6 37  1  0
 13 40  1  0
 11 39  1  0
 14 41  1  0
 16 42  1  0
 27 47  1  0
 24 45  1  0
 21 43  1  0
 23 44  1  0
 26 46  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-(4-O-Acetyl-b-D-xylopyranosyloxy)-3',4,5',6-tetrahydroxybenzophenone	Generator
2-(4-O-Acetyl-β-D-xylopyranosyloxy)-3',4,5',6-tetrahydroxybenzophenone	Generator

Chemical Formula

C₂₀H₂₀O₁₁

Average Mass

436.3690 Da

Monoisotopic Mass

436.10056 Da

IUPAC Name

(3R,4R,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl acetate

Traditional Name

(3R,4R,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[C@]2([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(C(=O)C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C20H20O11/c1-8(21)30-15-7-29-20(19(28)18(15)27)31-14-6-12(24)5-13(25)16(14)17(26)9-2-10(22)4-11(23)3-9/h2-6,15,18-20,22-25,27-28H,7H2,1H3/t15-,18+,19-,20+/m1/s1

InChI Key

IFQTWVGHIGUIEQ-NMLACTOBSA-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)
Hypericum thasium	LOTUS Database	35616633

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
Phenoxy compound
Phenol ether
Resorcinol
Aryl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
1,2-diol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
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	0.84	ALOGPS
logP	1.37	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.87 m³·mol⁻¹	ChemAxon
Polarizability	41.45 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	Yes	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

42603669

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-(4''-acetyl)-beta-D-xylopyranosi+ (NP0043415)

MOL for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

3D MOL for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

3D SDF for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

3D-SDF for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

PDB for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

3D PDB for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

SMILES for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

INCHI for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

Structure for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)

3D Structure for NP0043415 (2,3',4,5',6-pentahydroxybenzophenone 2-O-(4''-acetyl)-beta-D-xylopyranosi+)