NP-MRD: Showing NP-Card for Aspulvinone H (NP0021950)

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Record Information

Version

2.0

Created at

2021-01-06 07:11:31 UTC

Updated at

2021-07-15 17:37:44 UTC

NP-MRD ID

NP0021950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspulvinone H

Provided By

NPAtlas

Description

Aspulvinone H is found in Aspergillus flavipes and Aspergillus terreus. Aspulvinone H was first documented in 1978 (PMID: 678538). Based on a literature review a small amount of articles have been published on aspulvinone H (PMID: 22380482).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105203D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105203D          

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    5.4124    2.1526   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.4487   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    1.2606   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -2.5099   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -0.9924   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.0793   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8083   -3.5839    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6644    2.8395   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0158    1.6346   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  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  1  0  0  0  0
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  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31  6  1  0  0  0  0
 27 10  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
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  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
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  7 42  1  0  0  0  0
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 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
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 24 50  1  0  0  0  0
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 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)O\C1=C(\[H])C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-

> <INCHI_KEY>
LFDYHAWYVIBCDT-OYKKKHCWSA-N

> <FORMULA>
C27H28O5

> <MOLECULAR_WEIGHT>
432.516

> <EXACT_MASS>
432.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.131507116601526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methylidene}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.207204629666668

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.856040251789436

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.909784045623516

> <JCHEM_PKA_STRONGEST_BASIC>
-6.020623500666507

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
130.5704

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspulvinone H

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 22 23  2  3
 23 24  1  0
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 14 27  2  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
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 31  6  1  0
 27 10  1  0
 26 15  1  0
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 28 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  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       5.806  -1.556  -1.142  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.220  -1.874   0.231  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.857  -3.257   0.367  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.137  -1.171   1.312  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.626   0.164   1.615  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.086   0.893   0.463  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.689   1.034   0.343  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.150   1.729  -0.697  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.748   1.964  -0.941  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.772   1.496  -0.201  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.894   0.710   0.921  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.369   0.425   1.419  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.614  -0.269   2.435  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.359   1.068   0.565  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.824   1.065   0.682  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.505   2.220   0.341  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.879   2.239   0.451  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.628   1.167   0.886  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.019   1.204   0.991  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.926   0.013   1.225  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.677  -1.128   1.729  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.404  -1.881   0.706  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.506  -1.762  -0.586  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.904  -0.795  -1.508  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.411  -2.799  -1.286  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.523  -0.013   1.114  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.672   1.685  -0.372  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.214   2.434  -1.413  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.046   2.285  -1.625  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.412   2.153  -1.515  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.948   1.449  -0.460  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.314   1.261  -0.263  0.00  0.00           O+0
HETATM   33  H   UNK     0       5.658  -2.510  -1.738  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.571  -0.992  -1.721  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.811  -1.079  -1.121  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.298  -3.933  -0.309  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.808  -3.584   1.426  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.897  -3.205  -0.001  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.539  -1.665   2.273  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.389   0.803   2.141  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.800   0.037   2.396  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.072   0.586   1.082  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.410   2.575  -1.799  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.989   3.094  -0.006  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.450   3.143   0.188  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.523   2.044   0.743  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.441  -0.747   2.478  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.957  -1.787   2.300  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.015  -2.763   1.133  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.470   0.161  -1.617  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.877  -0.561  -1.245  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.926  -1.217  -2.573  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.089  -3.236  -0.539  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.783  -3.592  -1.732  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.988  -2.275  -2.082  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.034  -0.929   1.389  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.758   2.416  -2.320  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.664   2.840  -2.459  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.095   2.588  -2.237  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.016   1.635  -0.894  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   39                                                  
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   31                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   46                                                       
CONECT   20   18   21   26                                                  
CONECT   21   20   22   47   48                                             
CONECT   22   21   23   49                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   50   51   52                                             
CONECT   25   23   53   54   55                                             
CONECT   26   20   15   56                                                  
CONECT   27   14   28   10                                                  
CONECT   28   27   57                                                       
CONECT   29    8   30   58                                                  
CONECT   30   29   31   59                                                  
CONECT   31   30   32    6                                                  
CONECT   32   31   60                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    5.8059   -1.5557   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -1.8737    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -3.2571    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -1.1710    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.1641    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    0.8930    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.0336    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    1.7286   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.9643   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.4960   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    0.7100    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.4254    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.2686    2.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    1.0678    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.0651    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    2.2202    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789    2.2389    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    1.1673    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    1.2043    0.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256    0.0131    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -1.1281    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040   -1.8811    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -1.7624   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -0.7954   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4112   -2.7987   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -0.0129    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    1.6851   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    2.4345   -1.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    2.2853   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1526   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.4487   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    1.2606   -0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -2.5099   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -0.9924   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -1.0793   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985   -3.9329   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -3.5839    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   -3.2046   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394   -1.6650    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    0.8034    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0370    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    0.5862    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    2.5748   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    3.0941   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    3.1431    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    2.0444    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   -0.7465    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572   -1.7867    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -2.7634    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700    0.1607   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -0.5614   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262   -1.2172   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0891   -3.2357   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7830   -3.5925   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9879   -2.2750   -2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -0.9292    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    2.4158   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    2.8395   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.5883   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158    1.6346   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 14 27  2  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  6  1  0
 27 10  1  0
 26 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  9 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₅

Average Mass

432.5160 Da

Monoisotopic Mass

432.19367 Da

IUPAC Name

(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methylidene}-2,5-dihydrofuran-2-one

Traditional Name

aspulvinone H

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=CC(\C=C2/OC(=O)C(=C2O)C2=CC(CC=C(C)C)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-

InChI Key

LFDYHAWYVIBCDT-OYKKKHCWSA-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 flavipes	LOTUS Database	35616633
Aspergillus terreus	NPAtlas	678538

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Dihydrofuran
Enol ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Enol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aspulvinone (CHEBI:17099 )

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	5.25	ALOGPS
logP	6.21	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.91	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.57 m³·mol⁻¹	ChemAxon
Polarizability	49.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006062

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21864823

KEGG Compound ID

C02008

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54675755

PDB ID

Not Available

ChEBI ID

17099

Good Scents ID

Not Available

References

General References

Takahashi I, Ojima N, Ogura K, Seto S: Purification and characterization of dimethylallyl pyrophosphate: aspulvinone dimethylallyltransferase from Aspergillus terreus. Biochemistry. 1978 Jun 27;17(13):2696-702. doi: 10.1021/bi00606a037. [PubMed:678538 ]
Nagia MM, El-Metwally MM, Shaaban M, El-Zalabani SM, Hanna AG: Four butyrolactones and diverse bioactive secondary metabolites from terrestrial Aspergillus flavipes MM2: isolation and structure determination. Org Med Chem Lett. 2012 Mar 1;2(1):9. doi: 10.1186/2191-2858-2-9. [PubMed:22380482 ]

Showing NP-Card for Aspulvinone H (NP0021950)

MOL for NP0021950 (Aspulvinone H)

3D MOL for NP0021950 (Aspulvinone H)

3D SDF for NP0021950 (Aspulvinone H)

3D-SDF for NP0021950 (Aspulvinone H)

PDB for NP0021950 (Aspulvinone H)

3D PDB for NP0021950 (Aspulvinone H)

SMILES for NP0021950 (Aspulvinone H)

INCHI for NP0021950 (Aspulvinone H)

Structure for NP0021950 (Aspulvinone H)

3D Structure for NP0021950 (Aspulvinone H)