NP-MRD: Showing NP-Card for Asperpyrone D (NP0006687)

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Record Information

Version

2.0

Created at

2020-12-09 03:38:33 UTC

Updated at

2021-07-15 16:55:31 UTC

NP-MRD ID

NP0006687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperpyrone D

Provided By

NPAtlas

Description

Asperpyrone D is found in Aspergillus tubingensis. Asperpyrone D was first documented in 2007 (PMID: 17150233). Based on a literature review a small amount of articles have been published on Asperpyrone D (PMID: 23847065) (PMID: 32575731).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118293D          

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M  END
> <DATABASE_ID>
NP0006687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(OC([H])([H])[H])=C(C(=O)C([H])=C3C([H])=C2OC(=C1[H])C([H])([H])[H])C1=C(O[H])C2=C(OC(=C([H])C2=O)C([H])([H])[H])C2=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-19(34)26(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-20(38-4)23(16)31-27(29(24)36)18(33)7-13(2)41-31/h6-11,32,35-36H,1-5H3

> <INCHI_KEY>
FXSBCSVDVXVGNP-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.523

> <EXACT_MASS>
556.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
58.31322556761479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4,5-dihydroxy-6-methoxy-2-methyl-8-oxo-8H-cyclohexa[g]chromen-7-yl}-5-hydroxy-8,10-dimethoxy-2-methyl-4H-benzo[h]chromen-4-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.865157054999999

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.824650654498655

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.007832396487722

> <JCHEM_PKA_STRONGEST_BASIC>
2.645662047078759

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
156.74159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4,5-dihydroxy-6-methoxy-2-methyl-8-oxocyclohexa[g]chromen-7-yl}-5-hydroxy-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -2.397   5.099   0.362  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.532   4.048  -0.002  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.059   2.741  -0.020  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.387   2.513   0.312  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.940   1.255   0.307  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.267   1.083   0.647  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.030   2.219   0.993  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.118   0.201  -0.046  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.793   0.380  -0.384  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.267   1.673  -0.367  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.008  -0.693  -0.731  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.359  -0.466  -1.093  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.331  -0.443  -0.099  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.944  -0.651   1.240  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.839  -2.034   1.603  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.642  -0.231  -0.389  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.627  -0.185   0.607  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.348  -0.341   1.899  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.978   0.046   0.261  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.980   0.097   1.193  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.768  -0.067   2.501  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.310   0.332   0.766  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.508   0.497  -0.576  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.895   0.751  -1.103  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.522   0.441  -1.427  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.260   0.221  -1.064  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.293   0.181  -2.047  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.977  -0.044  -1.715  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.005  -0.069  -2.699  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.681  -0.279  -2.415  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.209  -0.303  -3.293  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.549  -1.986  -0.745  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.723  -2.987  -1.094  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.877  -2.199  -0.410  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.436  -3.466  -0.415  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.790  -4.483  -0.717  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.787  -3.542  -0.057  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.468  -2.396   0.270  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.909  -2.547   0.643  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.900  -1.212   0.263  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.632  -1.085  -0.066  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.825   4.951   1.377  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.858   6.068   0.297  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.264   5.175  -0.334  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.983   3.389   0.582  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.802   2.617   1.992  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.958   3.014   0.195  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.127   1.954   1.014  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.239   1.795  -0.631  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.340  -2.281   2.546  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.221  -2.709   0.818  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.238  -2.312   1.769  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.776  -0.463   2.616  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.069  -0.230   3.113  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.107   0.374   1.495  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.605   0.135  -0.512  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.102   1.825  -0.924  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.909   0.469  -2.174  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.519   0.322  -3.096  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.309   0.081  -3.720  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.808  -3.924  -1.189  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.228  -4.528  -0.060  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.413  -1.563   0.678  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.999  -2.986   1.671  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.405  -3.245  -0.036  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   46   47   48                                             
CONECT    8    5    9   41                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3   49                                                  
CONECT   11    9   12   32                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   50   51   52                                             
CONECT   16   13   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   53                                                       
CONECT   19   17   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   54                                                       
CONECT   22   20   23   55                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   56   57   58                                             
CONECT   25   23   26                                                       
CONECT   26   25   27   19                                                  
CONECT   27   26   28   59                                                  
CONECT   28   27   29   16                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   31   12                                                  
CONECT   31   30                                                            
CONECT   32   11   33   34                                                  
CONECT   33   32   61                                                       
CONECT   34   32   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   62                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   63   64   65                                             
CONECT   40   38   41                                                       
CONECT   41   40   34    8                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49   10                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   33                                                            
CONECT   62   37                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   39                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
   -2.3973    5.0994    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    4.0475   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3872    2.5126    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    1.2550    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1176    0.2006   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.3804   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    1.6732   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.6925   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -0.4658   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5080    0.4969   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5220    0.4405   -1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2926    0.1814   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.0437   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -0.0694   -2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -0.2786   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -0.3026   -3.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -1.9861   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -2.9867   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -2.1992   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -3.4661   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -4.4827   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.5424   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676   -2.3958    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9085   -2.5474    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000   -1.2125    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -1.0845   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    4.9510    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    6.0678    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    5.1753   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    3.3891    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    2.6174    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    3.0144    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1268    1.9544    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    1.7952   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -2.2813    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -2.7087    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -2.3115    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1016    1.8252   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5195    0.3216   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    0.0808   -3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -3.9238   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -4.5278   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4129   -1.5635    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -2.9858    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -3.2446   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
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  9 10  2  0
  9 11  1  0
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 40 41  1  0
 10  3  1  0
 30 12  1  0
 41 34  2  0
 41  8  1  0
 28 16  1  0
 26 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
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 29 60  1  0
 33 61  1  0
 37 62  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₁₀

Average Mass

556.5230 Da

Monoisotopic Mass

556.13695 Da

IUPAC Name

6-{4,5-dihydroxy-6-methoxy-2-methyl-8-oxo-8H-cyclohexa[g]chromen-7-yl}-5-hydroxy-8,10-dimethoxy-2-methyl-4H-benzo[h]chromen-4-one

Traditional Name

6-{4,5-dihydroxy-6-methoxy-2-methyl-8-oxocyclohexa[g]chromen-7-yl}-5-hydroxy-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C3=C(C(=O)C=C(C)O3)C(O)=C(C2=C1)C1=C(OC)C2=C(O)C3=C(O)C=C(C)OC3=CC2=CC1=O

InChI Identifier

InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-19(34)26(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-20(38-4)23(16)31-27(29(24)36)18(33)7-13(2)41-31/h6-11,32,35-36H,1-5H3

InChI Key

FXSBCSVDVXVGNP-UHFFFAOYSA-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 tubingensis	NPAtlas	17150233

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	2.62	ALOGPS
logP	2.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.01	ChemAxon
pKa (Strongest Basic)	2.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	156.74 m³·mol⁻¹	ChemAxon
Polarizability	58.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012828

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034436

Chemspider ID

78435986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135513373

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhan J, Gunaherath GM, Wijeratne EM, Gunatilaka AA: Asperpyrone D and other metabolites of the plant-associated fungal strain Aspergillus tubingensis. Phytochemistry. 2007 Feb;68(3):368-72. doi: 10.1016/j.phytochem.2006.09.038. Epub 2006 Dec 5. [PubMed:17150233 ]
Li XB, Xie F, Liu SS, Li Y, Zhou JC, Liu YQ, Yuan HQ, Lou HX: Naphtho-gamma-pyrones from Endophyte Aspergillus niger occurring in the liverwort Heteroscyphus tener (Steph.) Schiffn. Chem Biodivers. 2013 Jul;10(7):1193-201. doi: 10.1002/cbdv.201300042. [PubMed:23847065 ]
Hua Y, Pan R, Bai X, Wei B, Chen J, Wang H, Zhang H: Aromatic Polyketides from a Symbiotic Strain Aspergillus fumigatus D and Characterization of Their Biosynthetic Gene D8.t287. Mar Drugs. 2020 Jun 20;18(6). pii: md18060324. doi: 10.3390/md18060324. [PubMed:32575731 ]

Showing NP-Card for Asperpyrone D (NP0006687)

MOL for NP0006687 (Asperpyrone D)

3D MOL for NP0006687 (Asperpyrone D)

3D SDF for NP0006687 (Asperpyrone D)

3D-SDF for NP0006687 (Asperpyrone D)

PDB for NP0006687 (Asperpyrone D)

3D PDB for NP0006687 (Asperpyrone D)

SMILES for NP0006687 (Asperpyrone D)

INCHI for NP0006687 (Asperpyrone D)

Structure for NP0006687 (Asperpyrone D)

3D Structure for NP0006687 (Asperpyrone D)