NP-MRD: Showing NP-Card for Xanthoquinodin B4 (NP0011704)

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Record Information

Version

2.0

Created at

2021-01-05 21:18:49 UTC

Updated at

2021-07-15 17:09:41 UTC

NP-MRD ID

NP0011704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xanthoquinodin B4

Provided By

NPAtlas

Description

Xanthoquinodin B4 belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Xanthoquinodin B4 is found in Chaetomium and Chaetomium elatum. Based on a literature review very few articles have been published on Xanthoquinodin B4.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 68 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116583D          

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 36  5  1  0  0  0  0
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 13  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C(O[H])=C1C(=O)C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]1(O3)C(=O)OC([H])([H])[H])[C@]1([H])C([H])=C([H])[C@@]3(C(=C(O[H])C4=C(O[H])C([H])=C(C([H])=C4[C@]3([H])O[H])C([H])([H])[H])C1=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H26O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,28,33-35,37-39H,3-4,10H2,1-2H3/t13-,18-,28-,30-,31+/m0/s1

> <INCHI_KEY>
KRINFOILAJKMTP-JKGXIFKGSA-N

> <FORMULA>
C31H26O11

> <MOLECULAR_WEIGHT>
574.538

> <EXACT_MASS>
574.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.072605241397426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3,5,7,15,19,21,23,25,28-nonaene-13-carboxylate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.455733384000001

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.707040717823295

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.00584519075285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3610610040534494

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
148.93690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3,5,7,15,19,21,23,25,28-nonaene-13-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 74  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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 11 12  1  0
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 14 15  1  0
 15 16  2  0
 17 16  1  0
 17 18  1  1
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 29 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
  8 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 36  5  1  0
 41  5  1  0
 13  7  1  0
 32 14  1  0
 18 12  1  0
 29 22  1  0
 30 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  6
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 21 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
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 30 60  1  1
 31 61  1  0
 35 62  1  0
 39 63  1  0
 39 64  1  0
 40 65  1  0
 40 66  1  0
 41 67  1  6
 42 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.894  -3.658  -1.530  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.614  -2.358  -1.042  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.564  -1.484  -0.593  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.755  -1.856  -0.613  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.149  -0.135  -0.101  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.752  -0.097  -0.219  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.841   0.037   0.793  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.300   0.207   2.105  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.395   0.343   3.120  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.795   0.509   4.408  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.042   0.303   2.788  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.445   0.139   1.514  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.492   0.006   0.517  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.156  -0.186  -0.925  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.602  -1.492  -0.962  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.682  -1.622  -0.191  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.465  -0.379   0.175  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.927   0.144   1.492  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.253   0.566  -0.927  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.228   1.140  -1.632  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.882   2.008  -2.630  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.609   0.840  -1.344  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.619   1.482  -2.057  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.426   2.368  -3.059  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.967   1.214  -1.740  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.254   0.335  -0.746  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.692   0.061  -0.421  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.266  -0.291  -0.052  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.909  -0.045  -0.346  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.880  -0.782   0.412  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.055  -2.172   0.249  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.861   0.873  -1.279  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.515   1.938  -1.837  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.735   0.225   2.321  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.286   0.399   3.586  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.596   0.073   1.298  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.037   0.145   1.543  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.481  -0.377   2.605  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.882   0.828   0.527  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.932   1.643  -0.327  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.854   0.861  -0.987  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335   0.269  -2.158  0.00  0.00           O+0
HETATM   43  H   UNK     0      -4.803  -4.100  -1.069  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.104  -3.557  -2.615  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.010  -4.321  -1.436  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.626   0.564   4.854  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.647   0.412   3.599  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.017  -0.183  -1.585  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.259  -2.301  -1.612  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.984  -2.606   0.156  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.315   1.141   1.731  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.266  -0.593   2.274  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.401   1.608  -3.445  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.655   2.740  -3.488  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.749   1.703  -2.283  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.710  -0.179   0.671  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.068  -0.770  -1.047  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.323   0.963  -0.593  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.482  -0.991   0.739  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.149  -0.619   1.503  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.869  -2.658   1.093  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.686  -0.402   4.099  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.547   1.590   1.022  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.451   0.154  -0.115  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.431   2.359   0.388  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.466   2.214  -1.109  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.074   1.591  -1.332  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.311   0.117  -2.134  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36   41                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   46                                                       
CONECT   11    9   12   47                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   32   48                                             
CONECT   15   14   16   49                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   17   12   51   52                                             
CONECT   19   17   20   32                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   53                                                       
CONECT   22   20   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   54                                                       
CONECT   25   23   26   55                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   56   57   58                                             
CONECT   28   26   29   59                                                  
CONECT   29   28   30   22                                                  
CONECT   30   29   31   17   60                                             
CONECT   31   30   61                                                       
CONECT   32   19   33   14                                                  
CONECT   33   32                                                            
CONECT   34    8   35   36                                                  
CONECT   35   34   62                                                       
CONECT   36   34   37    5                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   63   64                                             
CONECT   40   39   41   65   66                                             
CONECT   41   40   42    5   67                                             
CONECT   42   41   68                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   35                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

RDKit          3D

68 74  0  0  0  0  0  0  0  0999 V2000
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   -1.3953    0.3425    3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.5089    4.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.3034    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    0.1387    1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    0.0055    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -0.1855   -0.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6022   -1.4921   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.6219   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -0.3788    0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9268    0.1441    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2282    1.1399   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    2.0077   -2.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.8395   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    1.4815   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.3682   -3.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9669    1.2137   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    0.3348   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4810   -0.3767    2.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8544    0.8608   -0.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1037   -3.5573   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -4.3210   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0174   -0.1825   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8695   -2.6579    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -0.4017    4.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    1.5903    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4512    0.1539   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    2.3593    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    2.2143   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    1.5907   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113    0.1170   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 17 18  1  1
 17 19  1  0
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 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
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 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
  8 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 36  5  1  0
 41  5  1  0
 13  7  1  0
 32 14  1  0
 18 12  1  0
 29 22  1  0
 30 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  6
 15 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  1
 31 61  1  0
 35 62  1  0
 39 63  1  0
 39 64  1  0
 40 65  1  0
 40 66  1  0
 41 67  1  6
 42 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0,.0,.0,.0,.0,]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylic acid	Generator

Chemical Formula

C₃₁H₂₆O₁₁

Average Mass

574.5380 Da

Monoisotopic Mass

574.14751 Da

IUPAC Name

methyl (1R,12S,13S,17S,27S)-5,7,12,20,22,27-hexahydroxy-24-methyl-9,18-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3,5,7,15,19,21,23,25,28-nonaene-13-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC3=C4[C@@H]5C=C[C@@]6(CC4=CC(O)=C3C(O)=C1C(=O)CC[C@@H]2O)[C@@H](O)C1=CC(C)=CC(O)=C1C(O)=C6C5=O

InChI Identifier

InChI=1S/C31H26O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,28,33-35,37-39H,3-4,10H2,1-2H3/t13-,18-,28-,30-,31+/m0/s1

InChI Key

KRINFOILAJKMTP-JKGXIFKGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chaetomium	NPAtlas	23586920
Chaetomium elatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Vinylogous acid
Methyl ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.56	ALOGPS
logP	1.46	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	148.94 m³·mol⁻¹	ChemAxon
Polarizability	58.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008352

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xanthoquinodin B4 (NP0011704)

MOL for NP0011704 (Xanthoquinodin B4)

3D MOL for NP0011704 (Xanthoquinodin B4)

3D SDF for NP0011704 (Xanthoquinodin B4)

3D-SDF for NP0011704 (Xanthoquinodin B4)

PDB for NP0011704 (Xanthoquinodin B4)

3D PDB for NP0011704 (Xanthoquinodin B4)

SMILES for NP0011704 (Xanthoquinodin B4)

INCHI for NP0011704 (Xanthoquinodin B4)

Structure for NP0011704 (Xanthoquinodin B4)

3D Structure for NP0011704 (Xanthoquinodin B4)