NP-MRD: Showing NP-Card for 3-O-acetyl-alpha-mangostin (NP0035922)

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Record Information

Version

2.0

Created at

2021-06-20 19:14:02 UTC

Updated at

2021-06-30 00:07:17 UTC

NP-MRD ID

NP0035922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-acetyl-alpha-mangostin

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1782242 belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 3-O-acetyl-alpha-mangostin is found in Cratoxylum cochinchinense. 3-O-acetyl-alpha-mangostin was first documented in 2011 (Ren, Y., et al.). Based on a literature review very few articles have been published on CHEMBL1782242.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121143D          

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  Mrv1652306202121143D          

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    0.0786   -1.2164    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.7430   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2704   -3.2103   -1.2437 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7182   -6.2870   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -4.0522   -4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -3.7435   -5.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -5.1875   -4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -2.1820   -5.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9264   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    3.9305   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1942    6.8837    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6334    3.8556    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.2935    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1797    4.3804    4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6129   -0.3849    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.8751   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8869   -3.2992   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -4.9986   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -6.2207   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -6.5490   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -7.0641   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -6.7584   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -5.8937   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 27  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  2  0  0  0  0
 18 19  2  3  0  0  0
  7 27  2  0  0  0  0
 19 20  1  0  0  0  0
  9 24  2  0  0  0  0
 19 21  1  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
 28  3  2  0  0  0  0
 29 30  1  0  0  0  0
 16 22  2  0  0  0  0
 30 31  2  3  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
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 31 33  1  0  0  0  0
  4  6  2  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 25 26  2  0  0  0  0
  2  1  1  0  0  0  0
 10 39  1  0  0  0  0
  6 38  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 23 52  1  0  0  0  0
 18 45  1  0  0  0  0
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 21 51  1  0  0  0  0
  5 37  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 32 56  1  0  0  0  0
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 14 40  1  0  0  0  0
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 14 42  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(OC(=O)C([H])([H])[H])C(=C3O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-13(2)7-9-16-19(32-15(5)27)12-21-23(24(16)29)25(30)22-17(10-8-14(3)4)26(31-6)18(28)11-20(22)33-21/h7-8,11-12,28-29H,9-10H2,1-6H3

> <INCHI_KEY>
XBUXBXPGTBOXOX-UHFFFAOYSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.742841254716765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthen-3-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.909233284333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.12179000107497

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.464159876213251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738817219748325

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
126.85929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9-oxoxanthen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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   -0.9497    0.4929    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0786   -1.2164    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.7430   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -2.0352   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -3.2103   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -3.9364   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1984   -4.0522   -4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8699   -2.1820   -5.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3293    2.2935    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.9169    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    5.5504    5.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    6.0486    4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    4.3804    4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    6.4383    4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0452    6.8659    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -0.3849    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.8751   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -3.8836   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -3.2992   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0326   -6.2207   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7486   -7.0641   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -6.7584   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -5.8937   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  3  2  1  0
 24 25  1  0
 11 12  1  0
 25 27  1  0
 16 17  1  0
  7  8  1  0
 22 23  1  0
  9 10  1  0
 17 18  1  0
 10 11  2  0
 18 19  2  3
  7 27  2  0
 19 20  1  0
  9 24  2  0
 19 21  1  0
 27 28  1  0
  4  5  1  0
 28 29  1  0
 28  3  2  0
 29 30  1  0
 16 22  2  0
 30 31  2  3
  3  4  1  0
 31 32  1  0
 22 24  1  0
 31 33  1  0
  4  6  2  0
 12 13  1  0
  6  7  1  0
 13 15  2  0
 11 16  1  0
 13 14  1  0
 25 26  2  0
  2  1  1  0
 10 39  1  0
  6 38  1  0
 17 43  1  0
 17 44  1  0
 23 52  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
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 21 50  1  0
 21 51  1  0
  5 37  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.180  -4.130  -4.665  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.205  -3.451  -3.928  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.751  -2.220  -3.515  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.855  -1.150  -4.407  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.433  -1.310  -5.634  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.395   0.106  -4.060  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.853   0.308  -2.790  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.427   1.592  -2.554  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.116   1.892  -1.335  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.534   3.209  -1.155  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.112   3.591   0.058  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.481   4.932   0.230  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.642   5.286  -0.447  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.928   6.736  -0.193  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.342   4.556  -1.135  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.257   2.691   1.125  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.829   3.135   2.453  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.766   3.667   3.377  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.640   4.905   3.896  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.513   5.235   4.809  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.575   6.054   3.647  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.818   1.372   0.925  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.950   0.493   1.972  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.257   0.973  -0.303  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.203  -0.405  -0.536  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.079  -1.216   0.375  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.786  -0.743  -1.859  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.261  -2.035  -2.205  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.270  -3.210  -1.244  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.049  -3.936  -1.183  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.303  -5.244  -1.395  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.706  -5.779  -1.263  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.718  -6.287  -1.757  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.198  -4.052  -4.185  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.125  -3.744  -5.688  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.453  -5.188  -4.718  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.870  -2.182  -5.613  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.469   0.926  -4.768  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.418   3.930  -1.959  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.056   7.340  -0.458  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.194   6.884   0.856  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.767   7.054  -0.819  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.633   3.856   2.277  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.329   2.293   2.948  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.021   2.917   3.649  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.142   5.550   5.789  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.111   6.049   4.384  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.180   4.380   4.965  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.960   6.438   4.598  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.439   5.790   3.035  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.045   6.866   3.137  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.613  -0.385   1.679  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.554  -2.875  -0.241  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.090  -3.884  -1.512  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.887  -3.299  -0.897  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.426  -4.999  -0.996  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.033  -6.221  -2.210  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.746  -6.549  -0.486  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.749  -7.064  -0.986  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.452  -6.758  -2.708  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.731  -5.894  -1.862  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    2   28    4                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4   37                                                       
CONECT    6    4    7   38                                                  
CONECT    7    8   27    6                                                  
CONECT    8    9    7                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   39                                                  
CONECT   11   12   10   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   40   41   42                                             
CONECT   15   13                                                            
CONECT   16   17   22   11                                                  
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   46   47   48                                             
CONECT   21   19   49   50   51                                             
CONECT   22   23   16   24                                                  
CONECT   23   22   52                                                       
CONECT   24   25    9   22                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25    7   28                                                  
CONECT   28   27   29    3                                                  
CONECT   29   28   30   53   54                                             
CONECT   30   29   31   55                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   56   57   58                                             
CONECT   33   31   59   60   61                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39   10                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    1.1799   -4.1296   -4.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -3.4512   -3.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -2.2203   -3.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.1504   -4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -1.3096   -5.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954    0.1058   -4.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    0.3078   -2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    1.5923   -2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    1.8915   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    3.2086   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    3.5912    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    4.9321    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    5.2861   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    6.7363   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    4.5558   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8293    3.1354    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    3.6671    3.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5133    5.2352    4.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    6.0544    3.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    1.3722    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.4929    1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    0.9731   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -0.4053   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -1.2164    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.7430   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -2.0352   -2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -3.2103   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -3.9364   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -5.2438   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -5.7785   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -6.2870   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -4.0522   -4.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -3.7435   -5.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -5.1875   -4.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -2.1820   -5.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.9264   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    3.9305   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    7.3395   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    6.8837    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    7.0541   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    3.8556    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.2935    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.9169    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    5.5504    5.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    6.0486    4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    4.3804    4.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    6.4383    4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    5.7898    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    6.8659    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -0.3849    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.8751   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -3.8836   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -3.2992   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -4.9986   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -6.2207   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -6.5490   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -7.0641   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -6.7584   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -5.8937   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  3  2  1  0
 24 25  1  0
 11 12  1  0
 25 27  1  0
 16 17  1  0
  7  8  1  0
 22 23  1  0
  9 10  1  0
 17 18  1  0
 10 11  2  0
 18 19  2  3
  7 27  2  0
 19 20  1  0
  9 24  2  0
 19 21  1  0
 27 28  1  0
  4  5  1  0
 28 29  1  0
 28  3  2  0
 29 30  1  0
 16 22  2  0
 30 31  2  3
  3  4  1  0
 31 32  1  0
 22 24  1  0
 31 33  1  0
  4  6  2  0
 12 13  1  0
  6  7  1  0
 13 15  2  0
 11 16  1  0
 13 14  1  0
 25 26  2  0
  2  1  1  0
 10 39  1  0
  6 38  1  0
 17 43  1  0
 17 44  1  0
 23 52  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
  5 37  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 32 56  1  0
 32 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthen-3-yl acetate

Traditional Name

1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9-oxoxanthen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(OC(=O)C([H])([H])[H])C(=C3O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28O7/c1-13(2)7-9-16-19(32-15(5)27)12-21-23(24(16)29)25(30)22-17(10-8-14(3)4)26(31-6)18(28)11-20(22)33-21/h7-8,11-12,28-29H,9-10H2,1-6H3

InChI Key

XBUXBXPGTBOXOX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Cratoxylum cochinchinense	JEOL database	Ren, Y., et al, J. Nat. Prod. 74, 1117 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
2-prenylated xanthone
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	4.47	ALOGPS
logP	5.91	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.86 m³·mol⁻¹	ChemAxon
Polarizability	49.74 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

Not Available

Chemspider ID

26399056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54585960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ren, Y., et al. (2011). Ren, Y., et al, J. Nat. Prod. 74, 1117 (2011). J. Nat. Prod..

Showing NP-Card for 3-O-acetyl-alpha-mangostin (NP0035922)

MOL for NP0035922 (3-O-acetyl-alpha-mangostin)

3D MOL for NP0035922 (3-O-acetyl-alpha-mangostin)

3D SDF for NP0035922 (3-O-acetyl-alpha-mangostin)

3D-SDF for NP0035922 (3-O-acetyl-alpha-mangostin)

PDB for NP0035922 (3-O-acetyl-alpha-mangostin)

3D PDB for NP0035922 (3-O-acetyl-alpha-mangostin)

SMILES for NP0035922 (3-O-acetyl-alpha-mangostin)

INCHI for NP0035922 (3-O-acetyl-alpha-mangostin)

Structure for NP0035922 (3-O-acetyl-alpha-mangostin)

3D Structure for NP0035922 (3-O-acetyl-alpha-mangostin)