NP-MRD: Showing NP-Card for physcion 8-glucoside (NP0030517)

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Record Information

Version

2.0

Created at

2021-06-19 21:51:22 UTC

Updated at

2021-06-29 23:58:31 UTC

NP-MRD ID

NP0030517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

physcion 8-glucoside

Provided By

JEOL Database JEOL Logo

Description

physcion 8-glucoside is found in frangula Rhamnus, Polygonum cuspidatum , Rhamnus purshiana , Rheum palmatum and Rheum spp.. physcion 8-glucoside was first documented in 1998 (Francis, G. W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123513D          

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     RDKit          3D

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  Mrv1652306192123513D          

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    0.1790    4.4089   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    4.6314   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.0991   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    1.8246   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.9454   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.2860   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.3772    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -6.3008    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -7.8647    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -8.3228    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -8.1768    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -5.9407   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -2.5405   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  3 20  2  0  0  0  0
 20 19  1  0  0  0  0
 18  5  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 30 31  1  0  0  0  0
 30 23  2  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
 30 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 14  1  0  0  0  0
 31 32  2  0  0  0  0
 14 16  1  0  0  0  0
 21 22  2  0  0  0  0
 16  7  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 13 43  1  0  0  0  0
 12 42  1  1  0  0  0
  7 37  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 38  1  6  0  0  0
 16 46  1  1  0  0  0
 17 47  1  0  0  0  0
 14 44  1  6  0  0  0
 15 45  1  0  0  0  0
 11 41  1  0  0  0  0
  4 36  1  0  0  0  0
 20 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C2=C1C(=O)C1=C(C([H])=C(OC([H])([H])[H])C([H])=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m0/s1

> <INCHI_KEY>
POMKXWCJRHNLRP-VLNSVQMVSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2433785225854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-6-methoxy-3-methyl-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.0492574616666657

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200157309386462

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.296805283971986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462808114

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
108.76159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-6-methoxy-3-methyl-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.5144   -0.4487    5.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.3218    4.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.3511    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    0.4539    2.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.1024    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.7143    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    1.5225    0.0749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6721    2.8315    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589    3.7046   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6128    5.0378    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    4.8091    1.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    3.9006   -1.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5884    4.7096   -2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    2.5397   -2.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1723    2.7268   -3.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.5965   -1.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2717    0.3140   -1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.4834    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -2.2830    2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -1.7219    3.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -3.7365    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -4.4373    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -4.3339    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -5.6997    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -6.2965    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -7.7482    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -5.5056    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -4.1498    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -3.4643   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -3.5522    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -2.1177    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.4888   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.1746    4.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.9418    6.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.2362    6.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.5291    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    1.0565   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    3.2630   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    5.5078    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    5.7356   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    4.1222    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    4.4089   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    4.6314   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.0991   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    1.8246   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.9454   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.2860   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.3772    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -6.3008    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -7.8647    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -8.3228    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -8.1768    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -5.9407   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -2.5405   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  3 20  2  0
 20 19  1  0
 18  5  1  0
 18 19  2  0
  8  9  1  0
  9 12  1  0
 18 31  1  0
 19 21  1  0
 21 23  1  0
 30 31  1  0
 30 23  2  0
 16 17  1  0
 14 15  1  0
 10 11  1  0
  1  2  1  0
  4  3  1  0
 30 28  1  0
 23 24  1  0
 24 25  2  0
 25 27  1  0
 27 28  2  0
 12 14  1  0
 31 32  2  0
 14 16  1  0
 21 22  2  0
 16  7  1  0
 28 29  1  0
  7  8  1  0
 25 26  1  0
  6  5  1  0
  7  6  1  0
  3  2  1  0
 12 13  1  0
  9 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 13 43  1  0
 12 42  1  1
  7 37  1  6
 10 39  1  0
 10 40  1  0
  9 38  1  6
 16 46  1  1
 17 47  1  0
 14 44  1  6
 15 45  1  0
 11 41  1  0
  4 36  1  0
 20 48  1  0
 24 49  1  0
 27 53  1  0
 29 54  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.514  -0.449   5.431  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.803   0.322   4.469  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.962  -0.351   3.629  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.292   0.454   2.706  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.407  -0.102   1.776  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.297   0.714   0.932  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.529   1.523   0.075  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.672   2.832   0.637  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.459   3.705  -0.197  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.613   5.038   0.543  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.209   4.809   1.822  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.786   3.901  -1.560  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.588   4.710  -2.421  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.562   2.540  -2.219  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.172   2.727  -3.440  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.194   1.597  -1.286  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.272   0.314  -1.928  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.159  -1.483   1.780  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.816  -2.283   2.717  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.722  -1.722   3.634  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.563  -3.736   2.776  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.179  -4.437   3.571  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.444  -4.334   1.881  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.744  -5.700   2.001  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.689  -6.297   1.157  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.036  -7.748   1.309  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.345  -5.506   0.208  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.040  -4.150   0.088  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.726  -3.464  -0.878  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.088  -3.552   0.925  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.756  -2.118   0.798  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.233  -1.489  -0.144  0.00  0.00           O+0
HETATM   33  H   UNK     0      -4.175  -1.175   4.945  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.827  -0.942   6.127  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.141   0.236   6.011  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.454   1.529   2.738  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.516   1.056  -0.058  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.458   3.263  -0.309  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.639   5.508   0.718  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.249   5.736  -0.009  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.662   4.122   2.247  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.179   4.409  -1.441  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.176   4.631  -3.306  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.521   2.099  -2.518  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.431   1.825  -3.721  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.226   1.945  -1.157  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.723  -0.286  -1.288  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.217  -2.377   4.346  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.238  -6.301   2.756  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.849  -7.865   2.032  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.170  -8.323   1.653  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.350  -8.177   0.351  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.095  -5.941  -0.449  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.392  -2.541  -0.896  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3   20    4    2                                                  
CONECT    4    5    3   36                                                  
CONECT    5    4   18    6                                                  
CONECT    6    5    7                                                       
CONECT    7   16    8    6   37                                             
CONECT    8    9    7                                                       
CONECT    9    8   12   10   38                                             
CONECT   10   11    9   39   40                                             
CONECT   11   10   41                                                       
CONECT   12    9   14   13   42                                             
CONECT   13   12   43                                                       
CONECT   14   15   12   16   44                                             
CONECT   15   14   45                                                       
CONECT   16   17   14    7   46                                             
CONECT   17   16   47                                                       
CONECT   18    5   19   31                                                  
CONECT   19   20   18   21                                                  
CONECT   20    3   19   48                                                  
CONECT   21   19   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   30   24                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   50   51   52                                             
CONECT   27   25   28   53                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   54                                                       
CONECT   30   31   23   28                                                  
CONECT   31   18   30   32                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   20                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   29                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
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   -2.8031    0.3218    4.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7219   -1.7219    3.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -3.7365    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -4.4373    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -4.3339    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -5.6997    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3446   -5.5056    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -4.1498    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0879   -3.5522    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -2.1177    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.4888   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.1746    4.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -0.9418    6.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.2362    6.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.5291    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    1.0565   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    3.2630   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    5.5078    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    5.7356   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    4.1222    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    4.4089   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    4.6314   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.0991   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    1.8246   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.9454   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.2860   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.3772    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -6.3008    2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -7.8647    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -8.3228    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -8.1768    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -5.9407   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -2.5405   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
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 19 21  1  0
 21 23  1  0
 30 31  1  0
 30 23  2  0
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 14 15  1  0
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  1  2  1  0
  4  3  1  0
 30 28  1  0
 23 24  1  0
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 25 27  1  0
 27 28  2  0
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 31 32  2  0
 14 16  1  0
 21 22  2  0
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 28 29  1  0
  7  8  1  0
 25 26  1  0
  6  5  1  0
  7  6  1  0
  3  2  1  0
 12 13  1  0
  9 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 13 43  1  0
 12 42  1  1
  7 37  1  6
 10 39  1  0
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  9 38  1  6
 16 46  1  1
 17 47  1  0
 14 44  1  6
 15 45  1  0
 11 41  1  0
  4 36  1  0
 20 48  1  0
 24 49  1  0
 27 53  1  0
 29 54  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₀

Average Mass

446.4080 Da

Monoisotopic Mass

446.12130 Da

IUPAC Name

1-hydroxy-6-methoxy-3-methyl-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-hydroxy-6-methoxy-3-methyl-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C2=C1C(=O)C1=C(C([H])=C(OC([H])([H])[H])C([H])=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m0/s1

InChI Key

POMKXWCJRHNLRP-VLNSVQMVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 , simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 , 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
frangula Rhamnus	JEOL database	Francis, G. W., et al, Magn. Reson. Chem. 36, 769 (1998)
Polygonum cuspidatum	Plant	KNApSAcK
Rhamnus purshiana	Plant	KNApSAcK
Rheum palmatum	Plant	KNApSAcK
Rheum rhabarbarum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rheum spp.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.66	ALOGPS
logP	1.05	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.76 m³·mol⁻¹	ChemAxon
Polarizability	45.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Francis, G. W., et al. (1998). Francis, G. W., et al, Magn. Reson. Chem. 36, 769 (1998). Mag. Reson. Chem..

Showing NP-Card for physcion 8-glucoside (NP0030517)

MOL for NP0030517 (physcion 8-glucoside)

3D MOL for NP0030517 (physcion 8-glucoside)

3D SDF for NP0030517 (physcion 8-glucoside)

3D-SDF for NP0030517 (physcion 8-glucoside)

PDB for NP0030517 (physcion 8-glucoside)

3D PDB for NP0030517 (physcion 8-glucoside)

SMILES for NP0030517 (physcion 8-glucoside)

INCHI for NP0030517 (physcion 8-glucoside)

Structure for NP0030517 (physcion 8-glucoside)

3D Structure for NP0030517 (physcion 8-glucoside)