NP-MRD: Showing NP-Card for Purpurogenone (NP0082424)

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Record Information

Version

1.0

Created at

2022-04-29 03:27:21 UTC

Updated at

2022-04-29 03:27:21 UTC

NP-MRD ID

NP0082424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpurogenone

Description

Purpurogenone is found in Penicillium purpurogenum.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292205272D          

 40 46  0  0  1  0            999 V2000
    5.6973    2.4628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9660    1.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7101    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    4.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    3.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    1.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    4.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    3.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3578    3.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5391    3.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4084    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    1.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    5.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    3.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 20 36  1  1  0  0  0
 36 37  1  0  0  0  0
 18 37  1  6  0  0  0
 37 38  2  0  0  0  0
 19 39  1  1  0  0  0
  1 40  1  1  0  0  0
M  END


  Mrv1652304292205272D          

 40 46  0  0  1  0            999 V2000
    5.6973    2.4628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9660    1.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7101    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065    3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945    4.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    3.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4304    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    1.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    4.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2641    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    3.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3578    3.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5391    3.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4084    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    1.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    5.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    3.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 20 36  1  1  0  0  0
 36 37  1  0  0  0  0
 18 37  1  6  0  0  0
 37 38  2  0  0  0  0
 19 39  1  1  0  0  0
  1 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0082424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)[C@@H]3[C@@H](O)[C@@]4(O)[C@H](C(=O)C[C@]14C2=O)C1=C3C(=O)C2=C(C(O)=C(C)C=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H20O11/c1-7-3-9-13(10(30)4-7)24(36)20-25(37)18-15-16(19-12(32)6-28(20,26(9)38)29(19,40)27(18)39)23(35)17-14(22(15)34)11(31)5-8(2)21(17)33/h3-5,18-19,27,30-31,33,37,39-40H,6H2,1-2H3/t18-,19-,27-,28-,29+/m1/s1

> <INCHI_KEY>
PKFZUNQTCZISSQ-WCIJMPAGSA-N

> <FORMULA>
C29H20O11

> <MOLECULAR_WEIGHT>
544.468

> <EXACT_MASS>
544.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
25.810596589998745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,15S,26R,27R)-8,11,16,20,26,27-hexahydroxy-9,22-dimethylheptacyclo[13.10.2.0^{1,17}.0^{4,26}.0^{5,14}.0^{7,12}.0^{19,24}]heptacosa-5(14),7(12),8,10,16,19(24),20,22-octaene-3,6,13,18,25-pentone

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8334842730000007

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.130474577133781

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5518444043460278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.805580281083331

> <JCHEM_POLAR_SURFACE_AREA>
206.72999999999996

> <JCHEM_REFRACTIVITY>
137.671

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,15S,26R,27R)-8,11,16,20,26,27-hexahydroxy-9,22-dimethylheptacyclo[13.10.2.0^{1,17}.0^{4,26}.0^{5,14}.0^{7,12}.0^{19,24}]heptacosa-5(14),7(12),8,10,16,19(24),20,22-octaene-3,6,13,18,25-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      10.635   4.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.137   3.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.525   4.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.503   6.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.825   6.868   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.803   8.408   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.170   6.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.193   4.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.870   3.788   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.893   2.249   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.537   3.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.860   4.616   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.837   6.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.492   6.907   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.470   8.447   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.160   6.946   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.560   2.287   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.074   6.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.001   5.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.473   5.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.229   4.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.487   3.184   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.103   1.692   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.806   3.664   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.681   2.129   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.523   4.524   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.609   6.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.022   6.716   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.060   8.256   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.321   6.905   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.946   6.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.860   4.673   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.149   3.829   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.063   2.292   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.657   7.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.570   7.628   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.039   8.210   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.417   9.703   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.431   7.378   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.245   3.933   0.000  0.00  0.00           O+0
CONECT    1    2   19   40                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   11                                                            
CONECT   18    4   19   37                                                  
CONECT   19   18    1   20   39                                             
CONECT   20   19   21   28   36                                             
CONECT   21   20   22   24                                                  
CONECT   22   21    2   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33                                                            
CONECT   35   31                                                            
CONECT   36   20   37                                                       
CONECT   37   36   18   38                                                  
CONECT   38   37                                                            
CONECT   39   19                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₀O₁₁

Average Mass

544.4680 Da

Monoisotopic Mass

544.10056 Da

IUPAC Name

(1S,4R,15S,26R,27R)-8,11,16,20,26,27-hexahydroxy-9,22-dimethylheptacyclo[13.10.2.0^{1,17}.0^{4,26}.0^{5,14}.0^{7,12}.0^{19,24}]heptacosa-5(14),7(12),8,10,16,19(24),20,22-octaene-3,6,13,18,25-pentone

Traditional Name

(1S,4R,15S,26R,27R)-8,11,16,20,26,27-hexahydroxy-9,22-dimethylheptacyclo[13.10.2.0^{1,17}.0^{4,26}.0^{5,14}.0^{7,12}.0^{19,24}]heptacosa-5(14),7(12),8,10,16,19(24),20,22-octaene-3,6,13,18,25-pentone

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)[C@@H]3[C@@H](O)[C@@]4(O)[C@H](C(=O)C[C@]14C2=O)C1=C3C(=O)C2=C(C(O)=C(C)C=C2O)C1=O

InChI Identifier

InChI=1S/C29H20O11/c1-7-3-9-13(10(30)4-7)24(36)20-25(37)18-15-16(19-12(32)6-28(20,26(9)38)29(19,40)27(18)39)23(35)17-14(22(15)34)11(31)5-8(2)21(17)33/h3-5,18-19,27,30-31,33,37,39-40H,6H2,1-2H3/t18-,19-,27-,28-,29+/m1/s1

InChI Key

PKFZUNQTCZISSQ-WCIJMPAGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium purpurogenum	Fungi	KNApSAcK

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	1.77	ALOGPS
logP	1.83	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.73 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	137.67 m³·mol⁻¹	ChemAxon
Polarizability	25.81 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

Not Available

References

General References

Not Available

Showing NP-Card for Purpurogenone (NP0082424)

MOL for NP0082424 (Purpurogenone)

3D MOL for NP0082424 (Purpurogenone)

3D SDF for NP0082424 (Purpurogenone)

3D-SDF for NP0082424 (Purpurogenone)

PDB for NP0082424 (Purpurogenone)

3D PDB for NP0082424 (Purpurogenone)

SMILES for NP0082424 (Purpurogenone)

INCHI for NP0082424 (Purpurogenone)

Structure for NP0082424 (Purpurogenone)

3D Structure for NP0082424 (Purpurogenone)