NP-MRD: Showing NP-Card for wattersiixanthone A (NP0029235)

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Record Information

Version

2.0

Created at

2021-06-19 20:54:55 UTC

Updated at

2021-06-29 23:56:28 UTC

NP-MRD ID

NP0029235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wattersiixanthone A

Provided By

JEOL Database JEOL Logo

Description

wattersiixanthone A is found in Polygala wattersii. wattersiixanthone A was first documented in 2000 (Kobayashi, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122543D          

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 38 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0029235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC3=C([H])C4=C(OC5=C(C4=O)C(OC([H])([H])[H])=C([H])C([H])=C5[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O13/c1-33-14-3-2-4-15-17(14)18(27)12-7-11(5-6-13(12)37-15)36-23-21(30)20(29)19(28)16(38-23)8-34-24-22(31)25(32,9-26)10-35-24/h2-7,16,19-24,26,28-32H,8-10H2,1H3/t16-,19-,20+,21-,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
WKNUCCYIYBTPQS-MDCDSCOZSA-N

> <FORMULA>
C25H28O13

> <MOLECULAR_WEIGHT>
536.486

> <EXACT_MASS>
536.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.7097943884214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-methoxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.0461635203333328

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.311725374579616

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701740626588704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
124.075

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-methoxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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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       4.027  -2.817   1.897  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.468  -1.521   1.726  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.179  -0.597   1.011  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.520  -0.773   0.643  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.198   0.215  -0.074  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.545   1.391  -0.426  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.211   1.585  -0.064  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.666   2.781  -0.465  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.363   3.045  -0.138  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.851   4.278  -0.550  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.528   4.619  -0.262  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.284   3.719   0.426  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.564   4.104   0.717  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.545   3.315   0.012  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.665   2.021   0.612  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.624   1.177  -0.040  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.481  -0.217   0.579  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.264  -0.801   0.086  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.619  -1.615   1.071  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.489  -2.710   1.409  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.934  -3.916   0.846  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.900  -3.480  -0.187  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.569  -3.172  -1.435  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.134  -4.563  -0.482  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.495  -5.657  -1.158  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.343  -2.215   0.452  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.624  -2.533   1.455  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.018   1.780   0.158  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.044   1.021  -0.489  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.023   3.186  -0.454  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.284   3.828  -0.199  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.895   4.058   0.101  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.870   5.290  -0.639  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.231   2.503   0.869  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.553   2.164   0.570  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.106   0.867   0.990  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.383   0.064   1.571  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.525   0.598   0.653  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.907  -2.781   2.547  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.277  -3.443   2.390  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.264  -3.278   0.933  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.071  -1.670   0.908  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.239   0.066  -0.352  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.076   2.160  -0.984  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.482   4.977  -1.094  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.129   5.581  -0.574  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.242   3.219  -1.041  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.375   1.108  -1.108  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.462  -0.138   1.673  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.301  -0.876   0.278  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.399  -1.028   1.970  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.753  -4.497   0.412  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.488  -4.482   1.671  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.176  -2.425  -1.251  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.611  -4.950   0.423  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.914  -4.181  -1.150  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.035  -5.237  -1.857  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.113  -1.548  -0.288  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.048  -1.673   1.697  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.275   1.852   1.222  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.261   0.259   0.079  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.945   3.124  -1.548  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.961   3.184  -0.491  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.105   4.326   1.144  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.786   5.630  -0.594  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.385   1.823   1.450  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    4   38    2                                                  
CONECT    4    5    3   42                                                  
CONECT    5    4    6   43                                                  
CONECT    6    7    5   44                                                  
CONECT    7    6   38    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   35   10                                                  
CONECT   10   11    9   45                                                  
CONECT   11   12   10   46                                                  
CONECT   12   34   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   32   15   13   47                                             
CONECT   15   16   14                                                       
CONECT   16   28   15   17   48                                             
CONECT   17   18   16   49   50                                             
CONECT   18   17   19                                                       
CONECT   19   26   20   18   51                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   52   53                                             
CONECT   22   21   23   24   26                                             
CONECT   23   22   54                                                       
CONECT   24   22   25   55   56                                             
CONECT   25   24   57                                                       
CONECT   26   19   27   22   58                                             
CONECT   27   26   59                                                       
CONECT   28   29   30   16   60                                             
CONECT   29   28   61                                                       
CONECT   30   31   32   28   62                                             
CONECT   31   30   63                                                       
CONECT   32   33   14   30   64                                             
CONECT   33   32   65                                                       
CONECT   34   35   12   66                                                  
CONECT   35   36    9   34                                                  
CONECT   36   38   35   37                                                  
CONECT   37   36                                                            
CONECT   38    3    7   36                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    4.0267   -2.8173    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -1.5213    1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -0.5972    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -0.7731    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    0.2149   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453    1.3913   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.5848   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    2.7812   -0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    3.0448   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    4.2781   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    4.6187   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    3.7194    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    4.1042    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    3.3146    0.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6648    2.0208    0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    1.1773   -0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4807   -0.2174    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.8012    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.6151    1.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4892   -2.7101    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -3.9155    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -3.4804   -0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5687   -3.1716   -1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -4.5634   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -5.6575   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -2.2152    0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6238   -2.5326    1.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    1.7797    0.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0437    1.0211   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    3.1857   -0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2843    3.8276   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    4.0578    0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8705    5.2899   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.5026    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.1639    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    0.8671    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.0643    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.5981    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -2.7807    2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -3.4435    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -3.2782    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -1.6703    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.0659   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.1596   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    4.9768   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    5.5807   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    3.2193   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    1.1078   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -0.1384    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -0.8759    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.0281    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -4.4965    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -4.4822    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -2.4252   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -4.9501    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -4.1812   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -5.2365   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.5484   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.6733    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    1.8518    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    0.2594    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    3.1241   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611    3.1842   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052    4.3258    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    5.6302   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.8227    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 17 18  1  0
 19 26  1  0
 19 20  1  0
  5  4  1  0
 20 21  1  0
  4  3  2  0
  3 38  1  0
 21 22  1  0
  7  6  1  0
  6  5  2  0
  7 38  2  0
 22 23  1  6
 22 24  1  0
 26 27  1  0
  7  8  1  0
 38 36  1  0
 36 35  1  0
  9  8  1  0
 24 25  1  0
 22 26  1  0
  9 35  2  0
 19 18  1  0
 35 34  1  0
 32 14  1  0
 34 12  2  0
 32 30  1  0
 12 11  1  0
 28 30  1  0
 11 10  2  0
 10  9  1  0
 12 13  1  0
 28 16  1  0
  3  2  1  0
 16 15  1  0
  2  1  1  0
 15 14  1  0
 36 37  2  0
 16 17  1  0
 14 13  1  0
 26 58  1  6
 19 51  1  1
 21 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 27 59  1  0
 25 57  1  0
 29 61  1  0
 14 47  1  6
 28 60  1  1
 30 62  1  6
 31 63  1  0
 32 64  1  1
 33 65  1  0
 17 49  1  0
 17 50  1  0
 16 48  1  6
  5 43  1  0
  4 42  1  0
  6 44  1  0
 34 66  1  0
 11 46  1  0
 10 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₃

Average Mass

536.4860 Da

Monoisotopic Mass

536.15299 Da

IUPAC Name

7-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-methoxy-9H-xanthen-9-one

Traditional Name

7-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-methoxyxanthen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC3=C([H])C4=C(OC5=C(C4=O)C(OC([H])([H])[H])=C([H])C([H])=C5[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C25H28O13/c1-33-14-3-2-4-15-17(14)18(27)12-7-11(5-6-13(12)37-15)36-23-21(30)20(29)19(28)16(38-23)8-34-24-22(31)25(32,9-26)10-35-24/h2-7,16,19-24,26,28-32H,8-10H2,1H3/t16-,19-,20+,21-,22+,23-,24-,25+/m0/s1

InChI Key

WKNUCCYIYBTPQS-MDCDSCOZSA-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
Polygala wattersii	JEOL database	Kobayashi, W., et al, J. Nat. Prod. 63, 1121 (2000)

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	-0.12	ALOGPS
logP	-1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.08 m³·mol⁻¹	ChemAxon
Polarizability	52.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kobayashi, W., et al. (2000). Kobayashi, W., et al, J. Nat. Prod. 63, 1121 (2000). J. Nat. Prod..

Showing NP-Card for wattersiixanthone A (NP0029235)

MOL for NP0029235 (wattersiixanthone A)

3D MOL for NP0029235 (wattersiixanthone A)

3D SDF for NP0029235 (wattersiixanthone A)

3D-SDF for NP0029235 (wattersiixanthone A)

PDB for NP0029235 (wattersiixanthone A)

3D PDB for NP0029235 (wattersiixanthone A)

SMILES for NP0029235 (wattersiixanthone A)

INCHI for NP0029235 (wattersiixanthone A)

Structure for NP0029235 (wattersiixanthone A)

3D Structure for NP0029235 (wattersiixanthone A)