NP-MRD: Showing NP-Card for merguensinone (NP0042431)

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Record Information

Version

2.0

Created at

2021-06-21 00:05:50 UTC

Updated at

2021-06-30 00:17:30 UTC

NP-MRD ID

NP0042431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

merguensinone

Provided By

JEOL Database JEOL Logo

Description

Merguensinone belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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. merguensinone is found in Garcinia merguensis. merguensinone was first documented in 2013 (Trisuwan, K., et al.). Based on a literature review very few articles have been published on Merguensinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102053D          

 52 55  0  0  0  0            999 V2000
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   -0.9594    2.0726   -3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.7297   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.0361   -2.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2521    3.3026   -1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.6930   -0.9866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7631    1.0360    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.3671    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
  7 23  2  0  0  0  0
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  5 37  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102053D          

 52 55  0  0  0  0            999 V2000
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    0.2282    3.5878    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.9371    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -4.2278    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.2787   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.2596   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.7987   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -2.9131   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -2.6483   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -4.1879   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  7 23  2  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 12 19  2  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  1  0  0  0  0
 19 18  1  0  0  0  0
  6  4  1  0  0  0  0
 22 10  2  0  0  0  0
  4  2  1  0  0  0  0
 18 17  2  0  0  0  0
  2  3  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  2  3  0  0  0
 17 15  1  0  0  0  0
 20 21  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 27 28  1  6  0  0  0
  8  9  2  0  0  0  0
 27 29  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
 18 43  1  0  0  0  0
 17 42  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 24 44  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  4 36  1  6  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
  5 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C2=C(C([H])=C1[H])C(=O)C1=C(O2)C2=C(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C(=C1O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-10(2)15(25)9-13-18(27)16-17(26)11-5-6-14(24)19(28)22(11)29-21(16)12-7-8-23(3,4)30-20(12)13/h5-8,15,24-25,27-28H,1,9H2,2-4H3/t15-/m0/s1

> <INCHI_KEY>
QAMLTMXJUBQOCJ-HNNXBMFYSA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22339545544288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,11-trihydroxy-12-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2,2-dimethyl-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.155257260000001

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.776255057845978

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.520751765236072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0563554850220074

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
111.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,11-trihydroxy-12-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2,2-dimethyl-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.2383    3.2071   -4.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    2.0726   -3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.7297   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.0361   -2.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2521    3.3026   -1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.6930   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    1.0360    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.3671    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.9822    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.1830    2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -0.8309    3.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.0839    4.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -0.7730    5.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -2.1419    5.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.0777    6.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.7596    7.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.3099    6.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    2.0104    5.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    1.3066    4.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    2.0168    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    3.2408    3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2073    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.8119    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    3.1741    1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -2.4408    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.1415    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -2.4973   -0.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0252   -2.7320   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -3.1054   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.0771   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    4.1808   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.1976   -5.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.1601   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.1509   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.8219   -5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.3019   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    3.4113   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    1.0316   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.5980   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.4611    4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.7045    7.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.8405    7.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    3.0980    5.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    3.5878    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.9371    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -4.2278    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.2787   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.2596   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.7987   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -2.9131   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -2.6483   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -4.1879   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
  7 23  2  0
 23 22  1  0
 22 20  1  0
  8 30  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 30  1  0
 12 19  2  0
 23 24  1  0
 19 20  1  0
  7  6  1  0
 19 18  1  0
  6  4  1  0
 22 10  2  0
  4  2  1  0
 18 17  2  0
  2  3  1  0
 10  9  1  0
  2  1  2  3
 17 15  1  0
 20 21  2  0
 12 11  1  0
 13 14  1  0
 15 13  2  0
 15 16  1  0
 13 12  1  0
 27 28  1  6
  8  9  2  0
 27 29  1  0
  8  7  1  0
  4  5  1  0
 18 43  1  0
 17 42  1  0
 25 45  1  0
 26 46  1  0
 24 44  1  0
  6 38  1  0
  6 39  1  0
  4 36  1  6
  3 33  1  0
  3 34  1  0
  3 35  1  0
  1 31  1  0
  1 32  1  0
 14 40  1  0
 16 41  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
  5 37  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      -1.238   3.207  -4.124  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.959   2.073  -3.457  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.206   0.730  -4.092  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.353   2.036  -2.063  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.252   3.303  -1.778  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.402   1.693  -0.987  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.763   1.036   0.227  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.711  -0.367   0.343  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.138  -0.982   1.469  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413  -0.183   2.487  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.964  -0.831   3.574  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.528  -0.084   4.576  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.079  -0.773   5.655  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.065  -2.142   5.724  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.668  -0.078   6.709  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.205  -0.760   7.762  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.720   1.310   6.707  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.172   2.010   5.632  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.580   1.307   4.574  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.996   2.017   3.433  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.998   3.241   3.360  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.397   1.207   2.362  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.177   1.812   1.235  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.165   3.174   1.058  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.142  -2.441   1.554  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.560  -3.142   0.498  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.044  -2.497  -0.777  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.025  -2.732  -1.898  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.395  -3.105  -1.172  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.263  -1.077  -0.691  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.046   4.181  -3.682  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.655   3.198  -5.125  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.272   0.160  -4.148  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.931   0.151  -3.513  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.596   0.822  -5.111  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.462   1.302  -2.063  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.248   3.411  -0.807  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.183   1.032  -1.379  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.935   2.598  -0.665  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.625  -2.461   4.915  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.060  -1.704   7.555  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.182   1.841   7.535  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.207   3.098   5.620  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.228   3.588   1.863  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.205  -2.937   2.453  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.543  -4.228   0.538  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.366  -2.279  -2.836  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.936  -2.260  -1.660  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.151  -3.799  -2.074  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.150  -2.913  -0.400  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.774  -2.648  -2.093  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.329  -4.188  -1.327  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    6    2    5   36                                             
CONECT    5    4   37                                                       
CONECT    6    7    4   38   39                                             
CONECT    7   23    6    8                                                  
CONECT    8   30    9    7                                                  
CONECT    9   25   10    8                                                  
CONECT   10   11   22    9                                                  
CONECT   11   10   12                                                       
CONECT   12   19   11   13                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13   40                                                       
CONECT   15   17   13   16                                                  
CONECT   16   15   41                                                       
CONECT   17   18   15   42                                                  
CONECT   18   19   17   43                                                  
CONECT   19   12   20   18                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20   10                                                  
CONECT   23    7   22   24                                                  
CONECT   24   23   44                                                       
CONECT   25    9   26   45                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   30   28   29                                             
CONECT   28   27   47   48   49                                             
CONECT   29   27   50   51   52                                             
CONECT   30    8   27                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   28                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
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
   -1.2383    3.2071   -4.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    2.0726   -3.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.7297   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.0361   -2.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2521    3.3026   -1.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.6930   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    1.0360    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.3671    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.9822    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -0.1830    2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -0.8309    3.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.0839    4.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -0.7730    5.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -2.1419    5.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.0777    6.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.7596    7.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.3099    6.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    2.0104    5.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    1.3066    4.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    2.0168    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    3.2408    3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2073    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.8119    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    3.1741    1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -2.4408    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.1415    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -2.4973   -0.7766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0252   -2.7320   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -3.1054   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.0771   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    4.1808   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.1976   -5.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.1601   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.1509   -3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.8219   -5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.3019   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    3.4113   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    1.0316   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.5980   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -2.4611    4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.7045    7.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.8405    7.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    3.0980    5.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    3.5878    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.9371    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -4.2278    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.2787   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.2596   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -3.7987   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503   -2.9131   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -2.6483   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -4.1879   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
  7 23  2  0
 23 22  1  0
 22 20  1  0
  8 30  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 30  1  0
 12 19  2  0
 23 24  1  0
 19 20  1  0
  7  6  1  0
 19 18  1  0
  6  4  1  0
 22 10  2  0
  4  2  1  0
 18 17  2  0
  2  3  1  0
 10  9  1  0
  2  1  2  3
 17 15  1  0
 20 21  2  0
 12 11  1  0
 13 14  1  0
 15 13  2  0
 15 16  1  0
 13 12  1  0
 27 28  1  6
  8  9  2  0
 27 29  1  0
  8  7  1  0
  4  5  1  0
 18 43  1  0
 17 42  1  0
 25 45  1  0
 26 46  1  0
 24 44  1  0
  6 38  1  0
  6 39  1  0
  4 36  1  6
  3 33  1  0
  3 34  1  0
  3 35  1  0
  1 31  1  0
  1 32  1  0
 14 40  1  0
 16 41  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
  5 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₇

Average Mass

410.4220 Da

Monoisotopic Mass

410.13655 Da

IUPAC Name

6,7,11-trihydroxy-12-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2,2-dimethyl-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

6,7,11-trihydroxy-12-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2,2-dimethyl-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C2=C(C([H])=C1[H])C(=O)C1=C(O2)C2=C(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C(=C1O[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H22O7/c1-10(2)15(25)9-13-18(27)16-17(26)11-5-6-14(24)19(28)22(11)29-21(16)12-7-8-23(3,4)30-20(12)13/h5-8,15,24-25,27-28H,1,9H2,2-4H3/t15-/m0/s1

InChI Key

QAMLTMXJUBQOCJ-HNNXBMFYSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia merguensis	JEOL database	Trisuwan, K., et al, Phytochem. Lett. 6, 511 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-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

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Polyol
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	3.66	ALOGPS
logP	4.16	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.84 m³·mol⁻¹	ChemAxon
Polarizability	43.22 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102102897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Trisuwan, K., et al. (2013). Trisuwan, K., et al, Phytochem. Lett. 6, 511 (2013). Phytochem..

Showing NP-Card for merguensinone (NP0042431)

MOL for NP0042431 (merguensinone)

3D MOL for NP0042431 (merguensinone)

3D SDF for NP0042431 (merguensinone)

3D-SDF for NP0042431 (merguensinone)

PDB for NP0042431 (merguensinone)

3D PDB for NP0042431 (merguensinone)

SMILES for NP0042431 (merguensinone)

INCHI for NP0042431 (merguensinone)

Structure for NP0042431 (merguensinone)

3D Structure for NP0042431 (merguensinone)