NP-MRD: Showing NP-Card for 1-O-methyl-6-O-(α-D-ribofuranosyl)emodin (NP0016396)

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Record Information

Version

2.0

Created at

2021-01-06 01:22:58 UTC

Updated at

2021-07-15 17:22:35 UTC

NP-MRD ID

NP0016396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-methyl-6-O-(α-D-ribofuranosyl)emodin

Provided By

NPAtlas

Description

1-O-methyl-6-O-(alpha-D-ribofuranosyl)emodin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 1-O-methyl-6-O-(α-D-ribofuranosyl)emodin is found in Gaeumannomyces. Based on a literature review very few articles have been published on 1-O-methyl-6-O-(alpha-D-ribofuranosyl)emodin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117273D          

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     RDKit          3D

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  Mrv1652306242117273D          

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  1  2  1  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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  9  3  1  0  0  0  0
 28 12  1  0  0  0  0
 29  8  1  0  0  0  0
 25 18  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 41  1  1  0  0  0
 20 42  1  6  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  1  0  0  0
 24 47  1  0  0  0  0
 25 48  1  1  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C(C([H])=C3OC([H])([H])[H])C([H])([H])[H])C(=O)C2=C([H])C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c1-8-3-10-16(13(4-8)28-2)19(26)15-11(17(10)24)5-9(6-12(15)23)29-21-20(27)18(25)14(7-22)30-21/h3-6,14,18,20-23,25,27H,7H2,1-2H3/t14-,18-,20-,21+/m1/s1

> <INCHI_KEY>
YSOKOLXNOPRZHN-STCFGPAYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.45326246341402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.679592403666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26481972877

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.058425006348664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811523889378835

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
102.79910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.4615   -1.7279    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.4011    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488   -0.3116    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.4201    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908    1.4865   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    2.2842   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.7827   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    1.0474   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.0180    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -0.7979    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -1.7734    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.4834    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -1.2380    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.3074    1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.9249    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.1303   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4983   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.0809   -0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6747   -0.5592   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.6609   -0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1716   -1.9506    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084   -2.0406    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    0.4923    0.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7904    1.5766   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    0.8965    0.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5351    2.2095    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.8652   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.5813   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.3613   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    2.3322   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7063    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -1.8251    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.9240    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354    0.1524    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    3.3101   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    1.8358   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7299    2.4204   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    2.6128   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -2.8171    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.5195    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.9373    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -0.6126   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -1.9689    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.8409   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -2.5407   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    0.2367    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    1.4826   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.7424    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    2.5011    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    1.7094   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  9  3  1  0
 28 12  1  0
 29  8  1  0
 25 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  1
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  1
 26 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.462  -1.728   1.904  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.129  -1.401   1.559  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.949  -0.312   0.696  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.010   0.420   0.197  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.791   1.486  -0.651  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.929   2.284  -1.196  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.482   1.783  -0.970  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.416   1.047  -0.469  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.638  -0.018   0.378  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.517  -0.798   0.911  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.728  -1.773   1.687  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.133  -0.483   0.572  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.094  -1.238   1.091  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.311  -2.307   1.940  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.222  -0.925   0.757  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.483   0.130  -0.084  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.744   0.498  -0.457  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.934  -0.081  -0.085  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.675  -0.559  -1.173  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.982  -0.661  -0.742  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.172  -1.951   0.023  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.508  -2.041   0.457  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.227   0.492   0.208  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.790   1.577  -0.501  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.851   0.897   0.626  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.535   2.209   0.368  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.390   0.865  -0.584  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.913   0.581  -0.274  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.033   1.361  -0.807  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.799   2.332  -1.581  0.00  0.00           O+0
HETATM   31  H   UNK     0      -6.531  -2.706   2.419  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.075  -1.825   0.981  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.931  -0.924   2.519  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.035   0.152   0.475  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.597   3.310  -1.475  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.339   1.836  -2.125  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.730   2.420  -0.443  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.304   2.613  -1.631  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.485  -2.817   2.285  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.044  -1.520   1.166  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.818  -0.937   0.592  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.722  -0.613  -1.539  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.553  -1.969   0.961  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.880  -2.841  -0.565  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.071  -2.541  -0.186  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.904   0.237   1.037  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.630   1.483  -1.475  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.791   0.742   1.743  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.870   2.501   1.042  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.592   1.709  -1.257  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   35   36   37                                             
CONECT    7    5    8   38                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   39                                                       
CONECT   15   13   16   40                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25   41                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   23   42                                             
CONECT   21   20   22   43   44                                             
CONECT   22   21   45                                                       
CONECT   23   20   24   25   46                                             
CONECT   24   23   47                                                       
CONECT   25   23   26   18   48                                             
CONECT   26   25   49                                                       
CONECT   27   16   28   50                                                  
CONECT   28   27   29   12                                                  
CONECT   29   28   30    8                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
   -6.4615   -1.7279    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290   -1.4011    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488   -0.3116    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    0.4201    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908    1.4865   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    2.2842   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.7827   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    1.0474   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.0180    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -0.7979    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -1.7734    1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.4834    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -1.2380    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -2.3074    1.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.9249    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.1303   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4983   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.0809   -0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6747   -0.5592   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -0.6609   -0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1716   -1.9506    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084   -2.0406    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    0.4923    0.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7904    1.5766   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    0.8965    0.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5351    2.2095    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    0.8652   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.5813   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.3613   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    2.3322   -1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305   -2.7063    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0755   -1.8251    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -0.9240    2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0354    0.1524    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    3.3101   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3387    1.8358   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7299    2.4204   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    2.6128   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -2.8171    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.5195    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.9373    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -0.6126   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -1.9689    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.8409   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -2.5407   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    0.2367    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305    1.4826   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.7424    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    2.5011    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    1.7094   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  9  3  1  0
 28 12  1  0
 29  8  1  0
 25 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  1
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  1
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-O-Methyl-6-O-(a-D-ribofuranosyl)emodin	Generator
1-O-Methyl-6-O-(α-D-ribofuranosyl)emodin	Generator

Chemical Formula

C₂₁H₂₀O₉

Average Mass

416.3820 Da

Monoisotopic Mass

416.11073 Da

IUPAC Name

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

Traditional Name

3-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-6-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(O)C=C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)C=C3C(=O)C2=CC(C)=C1

InChI Identifier

InChI=1S/C21H20O9/c1-8-3-10-16(13(4-8)28-2)19(26)15-11(17(10)24)5-9(6-12(15)23)29-21-20(27)18(25)14(7-22)30-21/h3-6,14,18,20-23,25,27H,7H2,1-2H3/t14-,18-,20-,21+/m1/s1

InChI Key

YSOKOLXNOPRZHN-STCFGPAYSA-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
Gaeumannomyces	NPAtlas	28352106

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.24	ALOGPS
logP	1.68	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.8 m³·mol⁻¹	ChemAxon
Polarizability	42.45 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

NPAtlas ID

NPA021653

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61708585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-O-methyl-6-O-(α-D-ribofuranosyl)emodin (NP0016396)

MOL for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

3D MOL for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

3D SDF for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

3D-SDF for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

PDB for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

3D PDB for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

SMILES for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

INCHI for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

Structure for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)

3D Structure for NP0016396 (1-O-methyl-6-O-(α-D-ribofuranosyl)emodin)