NP-MRD: Showing NP-Card for Aspergixanthone K (NP0018661)

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Record Information

Version

2.0

Created at

2021-01-06 03:19:01 UTC

Updated at

2021-07-15 17:28:49 UTC

NP-MRD ID

NP0018661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergixanthone K

Provided By

NPAtlas

Description

Aspergixanthone K belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-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. Aspergixanthone K is found in Aspergillus. Based on a literature review very few articles have been published on Aspergixanthone K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104363D          

 61 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104363D          

 61 64  0  0  0  0            999 V2000
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  1  2  2  3  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  1 34  1  0  0  0  0
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 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 32 60  1  1  0  0  0
 33 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C4C(OC([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]4([H])O[H])=C(C([H])=C3OC2=C(C([H])=C1[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-11(2)15-10-32-24-13(5)9-17-19(20(24)22(15)29)23(30)18-16(27)8-7-14(25(18)33-17)26(31-6)21(28)12(3)4/h7-9,15,21-22,26-29H,1,3,10H2,2,4-6H3/t15-,21+,22-,26-/m1/s1

> <INCHI_KEY>
IDULGMFKHUPETB-HLOKDREVSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.6083858441573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-4,6-dihydroxy-9-[(1R,2S)-2-hydroxy-1-methoxy-3-methylbut-3-en-1-yl]-12-methyl-3-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.9857625896666673

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.258831941290467

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.347895732870183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4092851804395323

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
123.67209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-4,6-dihydroxy-9-[(1R,2S)-2-hydroxy-1-methoxy-3-methylbut-3-en-1-yl]-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2H-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  4  5  1  0
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  8 10  1  0
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 11 12  1  0
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 13 14  2  0
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 16 17  1  0
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 20 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
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 31 32  1  0
 32 33  1  0
 32  4  1  0
 31  7  1  0
 30 11  1  0
 27 13  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  6
  5 40  1  0
  5 41  1  0
  9 42  1  0
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 26 59  1  0
 32 60  1  1
 33 61  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      -6.976  -0.558  -1.289  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.072  -0.366  -0.355  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.162  -1.082   0.932  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.952   0.578  -0.595  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.977   1.740   0.340  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.938   2.620  -0.157  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.646   2.048  -0.122  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.552   2.865   0.037  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.767   4.352   0.159  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.290   2.324   0.082  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.107   0.953  -0.031  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.107   0.447   0.019  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.298  -0.844  -0.079  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.592  -1.385  -0.028  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.715  -0.432   0.159  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.797   0.057   1.456  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.785   1.408   1.606  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.038  -1.169  -0.121  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.922  -1.678  -1.415  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.205  -0.249  -0.019  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.175  -0.401   0.866  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.285   0.896  -0.960  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.772  -2.746  -0.134  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.683  -3.609  -0.294  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.412  -3.083  -0.345  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.684  -3.888  -0.500  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.250  -1.721  -0.237  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.030  -1.183  -0.290  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.963  -1.991  -0.428  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.236   0.163  -0.191  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.530   0.659  -0.246  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.680  -0.230  -0.475  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.595  -0.837  -1.763  0.00  0.00           O+0
HETATM   34  H   UNK     0      -7.825  -1.239  -1.174  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.948  -0.047  -2.260  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.643  -0.545   1.768  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.242  -1.224   1.175  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.733  -2.122   0.862  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.041   0.951  -1.669  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.727   1.437   1.353  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.956   2.242   0.276  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.780   4.853   0.101  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.444   4.708  -0.650  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.282   4.553   1.119  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.576   2.976   0.207  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.609   0.407  -0.533  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.859   1.611   2.725  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.891   1.952   1.295  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.648   1.940   1.142  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.227  -1.991   0.570  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.836  -1.696  -1.839  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.129  -1.231   1.556  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.016   0.272   0.930  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.463   1.853  -0.424  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.229   0.730  -1.558  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.473   0.932  -1.690  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.774  -3.143  -0.089  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.884  -4.653  -0.371  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.559  -4.885  -0.579  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.862  -0.952   0.324  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.451  -1.345  -1.849  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   32   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   45                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   18   46                                             
CONECT   16   15   17                                                       
CONECT   17   16   47   48   49                                             
CONECT   18   15   19   20   50                                             
CONECT   19   18   51                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20   52   53                                                  
CONECT   22   20   54   55   56                                             
CONECT   23   14   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   59                                                       
CONECT   27   25   28   13                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   11                                                  
CONECT   31   30   32    7                                                  
CONECT   32   31   33    4   60                                             
CONECT   33   32   61                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
   -6.9759   -0.5578   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724   -0.3657   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1624   -1.0821    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517    0.5784   -0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9774    1.7401    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381    2.6202   -0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459    2.0479   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    2.8651    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    4.3521    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    2.3237    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.9527   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.4466    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.8435   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.3849   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.4323    0.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7975    0.0566    1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    1.4079    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -1.1691   -0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9216   -1.6782   -1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -0.2491   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747   -0.4008    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    0.8959   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.7459   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834   -3.6089   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -3.0832   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -3.8879   -0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.7211   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.1832   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.9908   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    0.1628   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    0.6591   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -0.2304   -0.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5951   -0.8372   -1.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255   -1.2393   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -0.0471   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434   -0.5453    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418   -1.2237    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -2.1222    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.9508   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.4373    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    2.2422    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    4.8534    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    4.7076   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    4.5533    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    2.9761    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    0.4073   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    1.6107    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.9516    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.9401    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -1.9912    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359   -1.6960   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -1.2314    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    0.2723    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634    1.8534   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    0.7296   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    0.9316   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -3.1434   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -4.6528   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -4.8849   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -0.9518    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -1.3452   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  3
 20 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32  4  1  0
 31  7  1  0
 30 11  1  0
 27 13  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  6
  5 40  1  0
  5 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 15 46  1  6
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  1
 33 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

(3S,4R)-4,6-dihydroxy-9-[(1R,2S)-2-hydroxy-1-methoxy-3-methylbut-3-en-1-yl]-12-methyl-3-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

Traditional Name

(3S,4R)-4,6-dihydroxy-9-[(1R,2S)-2-hydroxy-1-methoxy-3-methylbut-3-en-1-yl]-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2H-1,10-dioxatetraphen-5-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]([C@@H](O)C(C)=C)C1=C2OC3=C(C(=O)C2=C(O)C=C1)C1=C(OC[C@@H]([C@H]1O)C(C)=C)C(C)=C3

InChI Identifier

InChI=1S/C26H28O7/c1-11(2)15-10-32-24-13(5)9-17-19(20(24)22(15)29)23(30)18-16(27)8-7-14(25(18)33-17)26(31-6)21(28)12(3)4/h7-9,15,21-22,26-29H,1,3,10H2,2,4-6H3/t15-,21+,22-,26-/m1/s1

InChI Key

IDULGMFKHUPETB-HLOKDREVSA-N

Experimental Spectra

Not Available

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
Aspergillus	NPAtlas	30181432

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-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

4-prenylated xanthones

Alternative Parents

Substituents

4-prenylated xanthone
Pyranoxanthone
Chromone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.63	ALOGPS
logP	3.99	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	49.61 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

NPAtlas ID

NPA023437

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aspergixanthone K (NP0018661)

MOL for NP0018661 (Aspergixanthone K)

3D MOL for NP0018661 (Aspergixanthone K)

3D SDF for NP0018661 (Aspergixanthone K)

3D-SDF for NP0018661 (Aspergixanthone K)

PDB for NP0018661 (Aspergixanthone K)

3D PDB for NP0018661 (Aspergixanthone K)

SMILES for NP0018661 (Aspergixanthone K)

INCHI for NP0018661 (Aspergixanthone K)

Structure for NP0018661 (Aspergixanthone K)

3D Structure for NP0018661 (Aspergixanthone K)