NP-MRD: Showing NP-Card for polyanxanthone A (NP0025309)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:56 UTC

Updated at

2021-06-29 23:50:11 UTC

NP-MRD ID

NP0025309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polyanxanthone A

Provided By

JEOL Database JEOL Logo

Description

polyanxanthone A is found in Garcinia polyantha Oliv. and Garcinia smeathmannii. polyanxanthone A was first documented in 2008 (Louh, G. N., et al.). Based on a literature review very few articles have been published on 1,3,5-tris[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

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M  END


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M  END
> <DATABASE_ID>
NP0025309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C([H])C2=C(C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1[H])C(=O)C1=C(O2)C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O5/c1-18(2)10-13-30-21-16-24(32-15-12-20(5)6)26-25(17-21)33-28-22(27(26)29)8-7-9-23(28)31-14-11-19(3)4/h7-12,16-17H,13-15H2,1-6H3

> <INCHI_KEY>
KZLPWSCXPOCXQL-UHFFFAOYSA-N

> <FORMULA>
C28H32O5

> <MOLECULAR_WEIGHT>
448.559

> <EXACT_MASS>
448.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.68343229751387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tris[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.570364692333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.720083966901773

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
133.56049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tris[(3-methylbut-2-en-1-yl)oxy]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -2.735  -1.372  -7.010  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.704  -1.664  -5.950  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.689  -2.700  -6.348  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.739  -1.018  -4.767  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.825  -1.177  -3.586  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.654  -1.361  -2.435  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.027  -1.446  -1.224  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.349  -1.425  -1.007  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.860  -1.496   0.296  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.226  -1.504   0.411  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.734  -0.200   0.730  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.292   0.417  -0.522  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840   1.493  -1.197  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.624   2.297  -0.831  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.551   1.974  -2.435  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -1.632   1.393  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.470  -1.737   2.790  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.647  -1.637   3.109  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.553  -1.953   3.826  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.184  -2.114   5.168  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.166  -2.303   6.142  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.511  -2.340   5.774  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.865  -2.200   4.431  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.199  -2.207   4.114  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.595  -3.493   3.617  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.900  -3.311   2.901  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.187  -3.540   1.604  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.577  -3.297   1.075  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.212  -4.026   0.567  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.891  -1.986   3.450  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.317  -1.812   2.159  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.376  -1.672   1.170  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.884  -1.570  -0.130  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.251  -0.998  -7.917  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.463  -0.621  -6.687  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.288  -2.284  -7.260  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.102  -2.842  -5.609  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.180  -3.666  -6.502  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.203  -2.408  -7.285  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.524  -0.279  -4.605  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.159  -2.036  -3.695  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.238  -0.256  -3.482  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.058  -1.350  -1.826  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.998   0.433   1.238  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.558  -0.340   1.439  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.177  -0.099  -0.893  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.924   2.322  -1.673  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.911   3.326  -0.591  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.077   1.897   0.026  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.879   1.934  -3.298  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.885   3.008  -2.301  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.432   1.368  -2.671  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.865  -2.083   5.455  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.882  -2.416   7.185  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.280  -2.472   6.530  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.753  -4.164   4.470  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.829  -3.941   2.978  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.695  -2.942   3.549  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.555  -2.540   0.284  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.992  -4.222   0.661  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.264  -2.945   1.852  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.194  -4.145   0.943  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.166  -3.315  -0.266  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.535  -4.995   0.174  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.960  -1.593  -0.291  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41   42                                             
CONECT    6    7    5                                                       
CONECT    7   33    6    8                                                  
CONECT    8    7    9   43                                                  
CONECT    9   10    8   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   46                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   47   48   49                                             
CONECT   15   13   50   51   52                                             
CONECT   16   17   32    9                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   30   17   20                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   23   55                                                  
CONECT   23   24   30   22                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   56   57                                             
CONECT   26   25   27   58                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   59   60   61                                             
CONECT   29   27   62   63   64                                             
CONECT   30   19   31   23                                                  
CONECT   31   30   32                                                       
CONECT   32   33   31   16                                                  
CONECT   33   32    7   65                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
   -2.7354   -1.3724   -7.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6635   -5.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -2.6995   -6.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -1.0183   -4.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254   -1.1767   -3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.3610   -2.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.4457   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -1.4249   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -1.4957    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.5039    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -0.2003    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    0.4172   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    1.4926   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.2970   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    1.9744   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6323    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.7371    2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.6373    3.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.9530    3.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.1136    5.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -2.3033    6.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.3395    5.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -2.2003    4.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -2.2074    4.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -3.4928    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -3.3106    2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1872   -3.5398    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5773   -3.2970    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -4.0255    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -1.9861    3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -1.8121    2.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.6720    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.5701   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.9980   -7.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -0.6206   -6.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -2.2838   -7.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -2.8421   -5.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -3.6661   -6.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -2.4076   -7.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.2793   -4.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -2.0357   -3.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.2564   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -1.3497   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.4325    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.3404    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.0986   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.3224   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    3.3256   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    1.8968    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    1.9342   -3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    3.0084   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    1.3684   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -2.0830    5.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.4157    7.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -2.4724    6.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -4.1641    4.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -3.9413    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -2.9422    3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5552   -2.5403    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9915   -4.2222    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -2.9449    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -4.1449    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -3.3153   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349   -4.9952    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -1.5932   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
  9 10  1  0
 33  7  2  0
  7  6  1  0
  7  8  1  0
 23 24  1  0
  8  9  2  0
 10 11  1  0
 30 19  2  0
 11 12  1  0
 12 13  2  3
 19 17  1  0
 13 14  1  0
 30 31  1  0
 13 15  1  0
 31 32  1  0
  6  5  1  0
 16 17  1  0
  5  4  1  0
 16 32  2  0
  4  2  2  3
 30 23  1  0
  2  1  1  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
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 17 18  2  0
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 33 65  1  0
  8 43  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 11 44  1  0
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 12 46  1  0
 14 47  1  0
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 15 50  1  0
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 15 52  1  0
  5 41  1  0
  5 42  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 25 56  1  0
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 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₅

Average Mass

448.5590 Da

Monoisotopic Mass

448.22497 Da

IUPAC Name

1,3,5-tris[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one

Traditional Name

1,3,5-tris[(3-methylbut-2-en-1-yl)oxy]xanthen-9-one

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=C([H])C2=C(C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1[H])C(=O)C1=C(O2)C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C28H32O5/c1-18(2)10-13-30-21-16-24(32-15-12-20(5)6)26-25(17-21)33-28-22(27(26)29)8-7-9-23(28)31-14-11-19(3)4/h7-12,16-17H,13-15H2,1-6H3

InChI Key

KZLPWSCXPOCXQL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Garcinia polyantha Oliv.	JEOL database	Louh, G. N., et al, Phytochem. 69, 1013 (2008)
Garcinia smeathmannii	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	5.1	ALOGPS
logP	6.57	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.56 m³·mol⁻¹	ChemAxon
Polarizability	51.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034159

Chemspider ID

28284946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24814164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Louh, G. N., et al. (2008). Louh, G. N., et al, Phytochem. 69, 1013 (2008). Phytochem..

Showing NP-Card for polyanxanthone A (NP0025309)

MOL for NP0025309 (polyanxanthone A)

3D MOL for NP0025309 (polyanxanthone A)

3D SDF for NP0025309 (polyanxanthone A)

3D-SDF for NP0025309 (polyanxanthone A)

PDB for NP0025309 (polyanxanthone A)

3D PDB for NP0025309 (polyanxanthone A)

SMILES for NP0025309 (polyanxanthone A)

INCHI for NP0025309 (polyanxanthone A)

Structure for NP0025309 (polyanxanthone A)

3D Structure for NP0025309 (polyanxanthone A)