NP-MRD: Showing NP-Card for luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside (NP0042806)

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Record Information

Version

1.0

Created at

2021-06-21 00:22:51 UTC

Updated at

2021-06-30 00:18:06 UTC

NP-MRD ID

NP0042806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside

Provided By

JEOL Database JEOL Logo

Description

luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside is found in Arthraxon hispidus. It was first documented in 2013 (Quan, G.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102223D          

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     RDKit          3D

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  Mrv1652306212102223D          

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   -0.6672    2.7094    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.1882    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    3.0445    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.5229    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.1753    3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 21 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 23 22  1  0  0  0  0
 12 13  2  0  0  0  0
 23 31  1  0  0  0  0
 13 14  1  0  0  0  0
 31 29  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  2  0  0  0  0
 15 17  1  0  0  0  0
 29 27  1  0  0  0  0
 17 19  2  0  0  0  0
 19 12  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  2  0  0  0  0
 17 18  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  1  0  0  0  0
 22  3  1  0  0  0  0
  3  2  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  2  0  0  0  0
 27 25  1  0  0  0  0
 31 32  1  0  0  0  0
 25 24  1  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
 23 44  1  6  0  0  0
 27 49  1  1  0  0  0
 28 50  1  0  0  0  0
 31 51  1  1  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 25 45  1  6  0  0  0
  4 36  1  0  0  0  0
 10 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 19 43  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
  6 37  1  0  0  0  0
 32 52  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
M  END
> <DATABASE_ID>
NP0042806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-8-18(27)19(28)20(29)22(31-8)17-15(30-2)7-13(26)16-12(25)6-14(32-21(16)17)9-3-4-10(23)11(24)5-9/h3-8,18,20,22-24,26-27,29H,1-2H3/t8-,18-,20-,22+/m0/s1

> <INCHI_KEY>
JEWBCXDWJGCVDM-INKLYLOFSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.392

> <EXACT_MASS>
444.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.457394233956286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.4537831040000004

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.72014221140689

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2891814522497445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9557323298346008

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
110.18499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.4098   -4.3519   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -3.1730   -0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -3.2623   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -4.3986   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -4.4113    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -5.5606    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -3.2932    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -3.2796    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -4.2542    1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -2.0550    2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -1.0299    2.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    0.2396    3.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.2724    4.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.4852    5.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    2.6692    4.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    3.8834    5.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    2.6477    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    3.8127    2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.4508    2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.0410    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -2.1570    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -2.1160    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.8676    0.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123    0.2412    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    1.4334    0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2022    2.4815   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    1.9123    1.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4622    3.0385    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.7608    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.9381    2.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.5921    2.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5684   -1.6065    2.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -5.1589   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -4.6636   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -4.1172   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -5.2915   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -5.4330    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -2.0454    3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.6497    5.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    1.4786    6.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    3.7413    6.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    4.5109    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    1.4700    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.9772    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    1.2318   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    3.4100   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    2.1042   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.7094    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.1882    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    3.0445    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.5229    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.1753    3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 27 28  1  0
 29 30  2  0
 21 20  1  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 20  1  0
 23 22  1  0
 12 13  2  0
 23 31  1  0
 13 14  1  0
 31 29  1  0
 14 15  2  0
  3  4  2  0
 15 17  1  0
 29 27  1  0
 17 19  2  0
 19 12  1  0
 11 12  1  0
  4  5  1  0
 15 16  1  0
  5  7  2  0
 17 18  1  0
 21 22  2  0
  5  6  1  0
 22  3  1  0
  3  2  1  0
 21  7  1  0
  8  9  2  0
 27 25  1  0
 31 32  1  0
 25 24  1  0
  2  1  1  0
 25 26  1  0
 23 44  1  6
 27 49  1  1
 28 50  1  0
 31 51  1  1
 26 46  1  0
 26 47  1  0
 26 48  1  0
 25 45  1  6
  4 36  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 19 43  1  0
 16 41  1  0
 18 42  1  0
  6 37  1  0
 32 52  1  0
  1 33  1  0
  1 34  1  0
  1 35  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       2.410  -4.352  -1.269  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.880  -3.173  -0.674  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.656  -3.262  -0.062  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.161  -4.399  -0.118  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.395  -4.411   0.527  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.132  -5.561   0.420  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.828  -3.293   1.237  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.125  -3.280   1.926  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.869  -4.254   1.902  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.492  -2.055   2.649  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630  -1.030   2.656  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.910   0.240   3.357  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.536   0.272   4.617  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.757   1.485   5.282  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.341   2.669   4.689  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.520   3.883   5.290  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.713   2.648   3.448  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.292   3.813   2.874  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.498   1.451   2.779  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.410  -1.041   2.005  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.023  -2.157   1.302  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.228  -2.116   0.646  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.104  -0.868   0.704  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.312   0.241   0.233  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.092   1.433   0.080  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.202   2.482  -0.580  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.605   1.912   1.439  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.462   3.038   1.282  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.347   0.761   2.102  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.419   0.938   2.693  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.651  -0.592   2.116  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.568  -1.607   2.529  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.506  -5.159  -0.535  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.806  -4.664  -2.127  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.413  -4.117  -1.637  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.131  -5.292  -0.661  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.974  -5.433   0.913  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.458  -2.045   3.137  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.845  -0.650   5.106  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.242   1.479   6.254  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.979   3.741   6.136  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.561   4.511   3.505  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.015   1.470   1.805  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.947  -0.977   0.012  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.930   1.232  -0.601  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.748   3.410  -0.773  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.188   2.104  -1.532  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.667   2.709   0.046  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.779   2.188   2.104  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.058   3.045   2.058  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.861  -0.523   2.871  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.208  -1.175   3.130  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    4   22    2                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   37                                                       
CONECT    7    8    5   21                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   38                                                  
CONECT   11   10   20   12                                                  
CONECT   12   13   19   11                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   41                                                       
CONECT   17   15   19   18                                                  
CONECT   18   17   42                                                       
CONECT   19   17   12   43                                                  
CONECT   20   21   11                                                       
CONECT   21   20   22    7                                                  
CONECT   22   23   21    3                                                  
CONECT   23   24   22   31   44                                             
CONECT   24   23   25                                                       
CONECT   25   27   24   26   45                                             
CONECT   26   25   46   47   48                                             
CONECT   27   28   29   25   49                                             
CONECT   28   27   50                                                       
CONECT   29   30   31   27                                                  
CONECT   30   29                                                            
CONECT   31   23   29   32   51                                             
CONECT   32   31   52                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
    2.4098   -4.3519   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -3.1730   -0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -3.2623   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -4.3986   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -4.4113    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -5.5606    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -3.2932    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -3.2796    1.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -4.2542    1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5203    3.8834    5.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    2.6477    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    3.8127    2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.4508    2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.0410    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -2.1570    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -2.1160    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.8676    0.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3123    0.2412    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    1.4334    0.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2022    2.4815   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    1.9123    1.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4622    3.0385    1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.7608    2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.9381    2.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.5921    2.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5684   -1.6065    2.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -5.1589   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -4.6636   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -4.1172   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -5.2915   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4576   -2.0454    3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.6497    5.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    1.4786    6.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6672    2.7094    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0584    3.0445    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.5229    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.1753    3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₀

Average Mass

444.3920 Da

Monoisotopic Mass

444.10565 Da

IUPAC Name

8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

Traditional Name

8-[(2R,3R,5S,6S)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(OC([H])([H])[H])C(=C2O1)[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]1([H])O[H]

InChI Identifier

InChI=1S/C22H20O10/c1-8-18(27)19(28)20(29)22(31-8)17-15(30-2)7-13(26)16-12(25)6-14(32-21(16)17)9-3-4-10(23)11(24)5-9/h3-8,18,20,22-24,26-27,29H,1-2H3/t8-,18-,20-,22+/m0/s1

InChI Key

JEWBCXDWJGCVDM-INKLYLOFSA-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
Arthraxon hispidus	JEOL database	Quan, G.-H., et al., Chem. Pharm. Bull. 61, 920 (2013)

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	1.82	ALOGPS
logP	1.45	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-4	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	3	ChemAxon
Refractivity	110.18 m³·mol⁻¹	ChemAxon
Polarizability	43.46 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

Quan, G.-H., et al. (2013). Quan, G.-H., et al., Chem. Pharm. Bull. 61, 920 (2013). Chem. Pharm. Bull..

Showing NP-Card for luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside (NP0042806)

MOL for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

3D MOL for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

3D SDF for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

3D-SDF for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

PDB for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

3D PDB for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

SMILES for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

INCHI for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

Structure for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)

3D Structure for NP0042806 (luteolin-7-methyl ether-8-C-beta-6-deoxyxylohexopyranos-3-uloside)