NP-MRD: Showing NP-Card for Purpurquinone D (NP0013708)

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Record Information

Version

1.0

Created at

2021-01-05 22:59:40 UTC

Updated at

2021-07-15 17:15:14 UTC

NP-MRD ID

NP0013708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpurquinone D

Provided By

NPAtlas

Description

Purpurquinone D is found in Aspergillus sp. 16-5C. It was first documented in 2015 (PMID: 25591039). Based on a literature review very few articles have been published on Purpurquinone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242119493D          

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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9  2  1  0  0  0  0
 30 13  1  0  0  0  0
 28 18  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
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C2=C([H])C(=O)[C@@](OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])[H])(C(=O)[C@@]2(O[H])C([H])([H])O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c1-10-5-12(22)8-14(23)17(10)18(27)31-20(2)15(24)7-11-6-13(3-4-16(25)26)30-9-21(11,29)19(20)28/h3-8,22-23,29H,9H2,1-2H3,(H,25,26)/b4-3+/t20-,21-/m1/s1

> <INCHI_KEY>
LWCGOZWCCPTHDS-NHCUHLMSSA-N

> <FORMULA>
C21H18O10

> <MOLECULAR_WEIGHT>
430.365

> <EXACT_MASS>
430.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5110475594427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.5564834303333335

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.68214133657714

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.805738140307112

> <JCHEM_PKA_STRONGEST_BASIC>
-4.003825450056486

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
107.44909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.1939    2.1275   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.1796   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    1.2494   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.3910   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7886    0.4682   -1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650   -0.5462   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -0.6474    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -1.5828    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    0.2432   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    0.1711    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.9410   -0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.7428    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.7925    1.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3553   -1.8829    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.5339    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    1.2450    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.0075    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    0.3077    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.8162    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.1468   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    0.6870   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    0.0219   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182    0.5677   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -0.1037   -2.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571    1.7986   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.0834   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.4330   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.0589    0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1991   -1.9358    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -1.1231    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.4439   -0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.5960   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    2.7236   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    2.8493   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.9866   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -0.1640   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -1.2444    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -1.9263    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.6708    3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -1.9020    3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -2.8705    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    2.0015    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.7941    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.6488   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -0.9412   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    2.5892   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.9692   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -2.5320   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -2.4960    1.1307 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  0
  9  2  1  0
 30 13  1  0
 28 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  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      -3.194   2.127  -1.678  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.171   1.180  -1.079  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.514   1.249  -1.474  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.445   0.391  -0.943  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.789   0.468  -1.346  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.065  -0.546  -0.016  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.719  -0.647   0.409  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.392  -1.583   1.322  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.819   0.243  -0.159  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.423   0.171   0.253  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.536   0.941  -0.211  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.941  -0.743   1.185  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.581  -0.793   1.567  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.355  -1.883   2.592  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.091   0.534   2.054  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.798   1.245   2.819  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.223   1.008   1.636  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.081   0.308   0.913  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.382   0.816   0.516  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.192   0.147  -0.279  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.513   0.687  -0.667  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.322   0.022  -1.459  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.618   0.568  -1.832  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.370  -0.104  -2.598  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.057   1.799  -1.376  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.758  -1.083  -0.737  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.390  -1.433  -0.813  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.706  -1.059   0.485  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.199  -1.936   1.454  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.236  -1.123   0.373  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.251  -1.444  -0.692  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.396   1.596  -2.189  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.766   2.724  -0.850  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.723   2.849  -2.358  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.824   1.987  -2.207  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.463  -0.164  -0.952  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.775  -1.244   0.428  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.657  -1.926   1.810  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.528  -1.671   3.233  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.229  -1.902   3.276  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.303  -2.870   2.092  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.530   2.002   1.933  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.719   1.794   0.885  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.831   1.649  -0.298  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.991  -0.941  -1.823  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.420   2.589  -1.229  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.903  -0.969  -1.693  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.309  -2.532  -0.929  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.942  -2.496   1.131  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   36                                                       
CONECT    6    4    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   38                                                       
CONECT    9    7   10    2                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   30                                             
CONECT   14   13   39   40   41                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   46                                                       
CONECT   26   20   27                                                       
CONECT   27   26   28   47   48                                             
CONECT   28   27   29   30   18                                             
CONECT   29   28   49                                                       
CONECT   30   28   31   13                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -3.1939    2.1275   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.1796   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    1.2494   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.3910   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7886    0.4682   -1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0650   -0.5462   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -0.6474    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -1.5828    1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    0.2432   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    0.1711    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.9410   -0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.7428    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -0.7925    1.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3553   -1.8829    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.5339    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    1.2450    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.0075    1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    0.3077    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.8162    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.1468   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    0.6870   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    0.0219   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182    0.5677   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -0.1037   -2.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571    1.7986   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.0834   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.4330   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.0589    0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1991   -1.9358    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -1.1231    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.4439   -0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    1.5960   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    2.7236   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    2.8493   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.9866   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4633   -0.1640   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -1.2444    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -1.9263    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.6708    3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -1.9020    3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -2.8705    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    2.0015    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    1.7941    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.6488   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -0.9412   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    2.5892   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.9692   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -2.5320   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -2.4960    1.1307 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  0
  9  2  1  0
 30 13  1  0
 28 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(7R,8AS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl]prop-2-enoate	Generator

Chemical Formula

C₂₁H₁₈O₁₀

Average Mass

430.3650 Da

Monoisotopic Mass

430.09000 Da

IUPAC Name

(2E)-3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl]prop-2-enoic acid

Traditional Name

(2E)-3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(=O)O[C@]1(C)C(=O)C=C2C=C(OC[C@]2(O)C1=O)C=CC(O)=O

InChI Identifier

InChI=1S/C21H18O10/c1-10-5-12(22)8-14(23)17(10)18(27)31-20(2)15(24)7-11-6-13(3-4-16(25)26)30-9-21(11,29)19(20)28/h3-8,22-23,29H,9H2,1-2H3,(H,25,26)/t20-,21-/m1/s1

InChI Key

LWCGOZWCCPTHDS-NHCUHLMSSA-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 sp. 16-5C	NPAtlas	25591039

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	1.59	ALOGPS
logP	2.56	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.45 m³·mol⁻¹	ChemAxon
Polarizability	41.51 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

NPA003311

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584020

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]

Showing NP-Card for Purpurquinone D (NP0013708)

MOL for NP0013708 (Purpurquinone D)

3D MOL for NP0013708 (Purpurquinone D)

3D SDF for NP0013708 (Purpurquinone D)

3D-SDF for NP0013708 (Purpurquinone D)

PDB for NP0013708 (Purpurquinone D)

3D PDB for NP0013708 (Purpurquinone D)

SMILES for NP0013708 (Purpurquinone D)

INCHI for NP0013708 (Purpurquinone D)

Structure for NP0013708 (Purpurquinone D)

3D Structure for NP0013708 (Purpurquinone D)