NP-MRD: Showing NP-Card for Purpurquinone B (NP0010275)

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Record Information

Version

1.0

Created at

2021-01-05 19:51:02 UTC

Updated at

2021-07-15 17:05:38 UTC

NP-MRD ID

NP0010275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpurquinone B

Provided By

NPAtlas

Description

Purpurquinone B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Purpurquinone B is found in Penicillium and Talaromyces purpureogenus. It was first documented in 2011 (PMID: 21879714). Based on a literature review a small amount of articles have been published on Purpurquinone B (PMID: 25591039) (PMID: 27048854) (PMID: 24562325) (PMID: 28414053).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107363D          

 51 53  0  0  0  0            999 V2000
   -8.0343    0.3995    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    0.1929    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5012    1.2002    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242107363D          

 51 53  0  0  0  0            999 V2000
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    3.7169   -1.5488    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -3.0442    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -2.1242    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.6884    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31  4  1  0  0  0  0
 27  6  1  0  0  0  0
 23 15  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  1  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2(C(=O)C([H])=C3C([H])=C(O[C@]([H])(O[H])[C@]3(O[H])C2=O)C(\[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C(=C1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-4-5-11-6-10-7-14(24)20(3,18(27)21(10,29)19(28)30-11)31-17(26)15-9(2)16(25)13(23)8-12(15)22/h4-8,19,22-23,25,28-29H,1-3H3/b5-4+/t19-,20+,21+/m0/s1

> <INCHI_KEY>
PLTDHXZQZPWZBC-QWOQCBQGSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46415163963466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 3,4,6-trihydroxy-2-methylbenzoate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.8491907856666665

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.373688065895198

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81501057645747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9295477472229363

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
108.81779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-1H-isochromen-7-yl 3,4,6-trihydroxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -8.0343    0.3995    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    0.1929    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    0.1346    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.0677    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.1253   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.3283   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    0.1852   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.0092   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    0.5483   -2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.8721   -0.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5166   -2.2965   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.5006   -0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.7603   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    1.5529   -0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.2002    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    2.4689    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.3499    0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    2.8897    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    2.0697    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    2.5286    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    0.7695    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -0.0027    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.3547   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.0220   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.7766    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -0.4147    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.1680    0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7410   -2.5092   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.1196    1.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8607   -0.8771    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -0.2061    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.5027    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5563   -0.3889    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704    1.3649    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    0.0903    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821    0.2425   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.0269   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.7866   -2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -2.3906   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -3.0548   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.3495   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    4.2888    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019    3.9089    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.9079    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -0.9272   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.0424   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -1.6159   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -1.5488    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -3.0442    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -2.1242    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.6884    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31  4  1  0
 27  6  1  0
 23 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 28 49  1  0
 29 50  1  1
 30 51  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      -8.034   0.400   1.204  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.558   0.193   1.203  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.899   0.135   0.052  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.453  -0.068   0.048  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.798  -0.125  -1.101  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.351  -0.328  -1.098  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.539   0.185  -2.014  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.099  -0.009  -2.022  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.587   0.548  -2.890  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.504  -0.872  -0.985  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.517  -2.297  -1.539  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.839  -0.501  -0.694  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.149   0.760  -0.217  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.186   1.553  -0.058  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.501   1.200   0.100  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.752   2.469   0.572  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.688   3.350   0.750  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.031   2.890   0.873  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.093   2.070   0.716  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.360   2.529   1.029  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.883   0.770   0.238  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.019  -0.003   0.107  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.605   0.355  -0.061  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.373  -1.022  -0.567  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.361  -0.777   0.233  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.069  -0.415   1.293  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.791  -1.168   0.014  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.741  -2.509  -0.433  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.626  -1.120   1.246  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.861  -0.877   2.398  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.703  -0.206   1.201  0.00  0.00           O+0
HETATM   32  H   UNK     0      -8.388   0.503   2.250  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.556  -0.389   0.636  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.270   1.365   0.694  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.022   0.090   2.137  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.482   0.243  -0.838  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.278  -0.027  -2.074  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.035   0.787  -2.796  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.308  -2.391  -2.274  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.509  -3.055  -0.750  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.459  -2.349  -2.159  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.843   4.289   1.096  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.202   3.909   1.249  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.140   1.908   0.907  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.069  -0.927  -0.210  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.922  -1.042  -1.578  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.293  -1.616  -0.629  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.717  -1.549   0.186  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.665  -3.044   0.406  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.105  -2.124   1.451  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.384  -1.688   2.699  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   25                                             
CONECT   11   10   39   40   41                                             
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   42                                                       
CONECT   18   16   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   44                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   45                                                       
CONECT   23   21   24   15                                                  
CONECT   24   23   46   47   48                                             
CONECT   25   10   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29    6                                             
CONECT   28   27   49                                                       
CONECT   29   27   30   31   50                                             
CONECT   30   29   51                                                       
CONECT   31   29    4                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -8.0343    0.3995    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    0.1929    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992    0.1346    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.0677    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.1253   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.3283   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    0.1852   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -0.0092   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    0.5483   -2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.8721   -0.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5166   -2.2965   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.5006   -0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.7603   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    1.5529   -0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    1.2002    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    2.4689    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.3499    0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    2.8897    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    2.0697    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    2.5286    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    0.7695    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -0.0027    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.3547   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.0220   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.7766    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -0.4147    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.1680    0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7410   -2.5092   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.1196    1.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8607   -0.8771    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -0.2061    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    0.5027    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5563   -0.3889    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704    1.3649    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218    0.0903    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4821    0.2425   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.0269   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.7866   -2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -2.3906   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -3.0548   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.3495   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    4.2888    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019    3.9089    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.9079    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -0.9272   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.0424   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -1.6159   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -1.5488    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -3.0442    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -2.1242    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.6884    2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31  4  1  0
 27  6  1  0
 23 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 28 49  1  0
 29 50  1  1
 30 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Mass

432.3810 Da

Monoisotopic Mass

432.10565 Da

IUPAC Name

(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 3,4,6-trihydroxy-2-methylbenzoate

Traditional Name

(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-1H-isochromen-7-yl 3,4,6-trihydroxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)C3=C(C)C(O)=C(O)C=C3O)C(=O)[C@@]2(O)[C@@H](O)O1

InChI Identifier

InChI=1S/C21H20O10/c1-4-5-11-6-10-7-14(24)20(3,18(27)21(10,29)19(28)30-11)31-17(26)15-9(2)16(25)13(23)8-12(15)22/h4-8,19,22-23,25,28-29H,1-3H3/b5-4+/t19-,20+,21+/m0/s1

InChI Key

PLTDHXZQZPWZBC-QWOQCBQGSA-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
Penicillium	NPAtlas	21879714
Penicillium purpurogenum	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Penicillium purpurogenum JS03-21	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

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	2.15	ALOGPS
logP	2.85	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.82 m³·mol⁻¹	ChemAxon
Polarizability	40.46 Å³	ChemAxon
Number of Rings	3	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

NPA015395

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053731

Chemspider ID

26617875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54672324

PDB ID

Not Available

ChEBI ID

69470

Good Scents ID

Not Available

References

General References

Wang H, Wang Y, Wang W, Fu P, Liu P, Zhu W: Anti-influenza virus polyketides from the acid-tolerant fungus Penicillium purpurogenum JS03-21. J Nat Prod. 2011 Sep 23;74(9):2014-8. doi: 10.1021/np2004769. Epub 2011 Aug 31. [PubMed:21879714 ]
Xiao Z, Lin S, Tan C, Lu Y, He L, Huang X, She Z: Asperlones A and B, dinaphthalenone derivatives from a mangrove endophytic fungus Aspergillus sp. 16-5C. Mar Drugs. 2015 Jan 13;13(1):366-78. doi: 10.3390/md13010366. [PubMed:25591039 ]
Kaur A, Raja HA, Swenson DC, Agarwal R, Deep G, Falkinham JO 3rd, Oberlies NH: Talarolutins A-D: Meroterpenoids from an endophytic fungal isolate of Talaromyces minioluteus. Phytochemistry. 2016 Jun;126:4-10. doi: 10.1016/j.phytochem.2016.03.013. Epub 2016 Apr 2. [PubMed:27048854 ]
Cheung RC, Wong JH, Pan WL, Chan YS, Yin CM, Dan XL, Wang HX, Fang EF, Lam SK, Ngai PH, Xia LX, Liu F, Ye XY, Zhang GQ, Liu QH, Sha O, Lin P, Ki C, Bekhit AA, Bekhit Ael-D, Wan DC, Ye XJ, Xia J, Ng TB: Antifungal and antiviral products of marine organisms. Appl Microbiol Biotechnol. 2014 Apr;98(8):3475-94. doi: 10.1007/s00253-014-5575-0. Epub 2014 Feb 23. [PubMed:24562325 ]
Wang M, Wang S, Wang W, Wang Y, Wang H, Zhu W: Inhibition effects of novel polyketide compound PPQ-B against influenza A virus replication by interfering with the cellular EGFR pathway. Antiviral Res. 2017 Jul;143:74-84. doi: 10.1016/j.antiviral.2017.04.007. Epub 2017 Apr 13. [PubMed:28414053 ]

Showing NP-Card for Purpurquinone B (NP0010275)

MOL for NP0010275 (Purpurquinone B)

3D MOL for NP0010275 (Purpurquinone B)

3D SDF for NP0010275 (Purpurquinone B)

3D-SDF for NP0010275 (Purpurquinone B)

PDB for NP0010275 (Purpurquinone B)

3D PDB for NP0010275 (Purpurquinone B)

SMILES for NP0010275 (Purpurquinone B)

INCHI for NP0010275 (Purpurquinone B)

Structure for NP0010275 (Purpurquinone B)

3D Structure for NP0010275 (Purpurquinone B)