NP-MRD: Showing NP-Card for Asperjinone (NP0010658)

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Record Information

Version

2.0

Created at

2021-01-05 20:06:12 UTC

Updated at

2021-07-15 17:06:43 UTC

NP-MRD ID

NP0010658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperjinone

Provided By

NPAtlas

Description

Asperjinone belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Asperjinone is found in Aspergillus terreus. Asperjinone was first documented in 2012 (PMID: 22360613). Based on a literature review very few articles have been published on asperjinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

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  5  2  1  0  0  0  0
 27  7  1  0  0  0  0
 23 11  1  0  0  0  0
 19 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  5 35  1  1  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)OC1=O)C([H])([H])C1=C([H])C([H])=C(O[H])C(=C1[H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-22(2)18(28-22)11-14-9-12(3-8-17(14)24)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,23-24H,10-11H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
CKIQGFVEMXGQMC-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59684606554741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2,5-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.344636385666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.692796129186366

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76091338072535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223861938056705

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
101.9489

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.7531    2.0147    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.7264    1.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3508    0.7957    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919   -0.4506    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -0.2667    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    0.1980   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.8349   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.6195   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.5067   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.2974   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.6078    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.8014    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    0.5497    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.5809    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    2.8475   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    3.0821    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.3195   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    2.0740    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.8263    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.4861    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.0615    3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.7272    2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.8702    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -3.8106    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -2.6534   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -2.8922   -2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.9790   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -2.1421   -1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    2.8483    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    2.2651    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.9622   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.9462    3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    1.6786    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0807    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -0.9048    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    1.1046   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    0.4524   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    0.2848   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.2933   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.9709   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.4361   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    3.5958   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    4.5820   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    2.2031    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    0.0275    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -3.3841   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -3.7943   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -2.9655   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  2  1  0
 27  7  1  0
 23 11  1  0
 19 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  1
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  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      -4.753   2.015   0.695  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.467   0.726   1.387  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.351   0.796   2.894  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.892  -0.451   0.798  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.512  -0.267   0.770  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.876   0.198  -0.522  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.949  -0.835  -1.058  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.584  -0.620  -0.900  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.350  -1.507  -1.339  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.790  -1.297  -1.194  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.300  -1.608   0.172  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.024  -0.801   0.909  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.539   0.550   0.679  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.777   1.581   0.195  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.284   2.848  -0.046  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.608   3.082   0.212  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.167   4.319  -0.009  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.399   2.074   0.698  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.884   0.826   0.931  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.309  -1.486   2.178  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.973  -1.062   3.160  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.704  -2.727   2.116  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.064  -2.870   0.908  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.395  -3.811   0.418  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.112  -2.653  -1.961  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.468  -2.892  -2.132  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.384  -1.979  -1.678  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.760  -2.142  -1.810  0.00  0.00           O+0
HETATM   29  H   UNK     0      -4.163   2.848   1.145  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.828   2.265   0.896  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.657   1.962  -0.402  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.322   0.946   3.397  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.717   1.679   3.131  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.782  -0.081   3.313  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.886  -0.905   1.389  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.294   1.105  -0.282  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.612   0.452  -1.304  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.262   0.285  -0.409  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.158  -0.293  -1.471  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.338  -1.971  -1.948  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.725   1.436  -0.001  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.613   3.596  -0.428  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.588   4.582  -0.903  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.463   2.203   0.922  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.503   0.028   1.312  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.611  -3.384  -2.323  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.803  -3.794  -2.622  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.132  -2.966  -2.257  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    5                                                       
CONECT    5    4    6    2   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6    8   27                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   23                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   43                                                       
CONECT   18   16   19   44                                                  
CONECT   19   18   13   45                                                  
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   11                                                  
CONECT   24   23                                                            
CONECT   25    9   26   46                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28    7                                                  
CONECT   28   27   48                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -4.7531    2.0147    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    0.7264    1.3865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3508    0.7957    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919   -0.4506    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -0.2667    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8755    0.1980   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.8349   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -0.6195   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.5067   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.2974   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.6078    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.8014    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    0.5497    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    1.5809    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    2.8475   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    3.0821    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.3195   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    2.0740    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.8263    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -1.4861    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -1.0615    3.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.7272    2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.8702    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -3.8106    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -2.6534   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -2.8922   -2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.9790   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -2.1421   -1.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    2.8483    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284    2.2651    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    1.9622   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    0.9462    3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173    1.6786    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0807    3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -0.9048    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    1.1046   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    0.4524   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    0.2848   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.2933   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.9709   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.4361   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    3.5958   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    4.5820   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    2.2031    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    0.0275    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -3.3841   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -3.7943   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -2.9655   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  2  1  0
 27  7  1  0
 23 11  1  0
 19 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  1
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₆

Average Mass

380.3960 Da

Monoisotopic Mass

380.12599 Da

IUPAC Name

3-[(3-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2,5-dione

Traditional Name

3-[(3-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione

CAS Registry Number

Not Available

SMILES

CC1(C)OC1CC1=C(O)C=CC(CC2=C(C(=O)OC2=O)C2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C22H20O6/c1-22(2)18(28-22)11-14-9-12(3-8-17(14)24)10-16-19(21(26)27-20(16)25)13-4-6-15(23)7-5-13/h3-9,18,23-24H,10-11H2,1-2H3

InChI Key

CKIQGFVEMXGQMC-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 terreus	NPAtlas	22360613

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are 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
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Dihydrofuran
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Oxirane
Ether
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.28	ALOGPS
logP	4.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	39.6 Å³	ChemAxon
Number of Rings	4	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

NPA011998

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28521641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57409014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liao WY, Shen CN, Lin LH, Yang YL, Han HY, Chen JW, Kuo SC, Wu SH, Liaw CC: Asperjinone, a nor-neolignan, and terrein, a suppressor of ABCG2-expressing breast cancer cells, from thermophilic Aspergillus terreus. J Nat Prod. 2012 Apr 27;75(4):630-5. doi: 10.1021/np200866z. Epub 2012 Feb 23. [PubMed:22360613 ]

Showing NP-Card for Asperjinone (NP0010658)

MOL for NP0010658 (Asperjinone)

3D MOL for NP0010658 (Asperjinone)

3D SDF for NP0010658 (Asperjinone)

3D-SDF for NP0010658 (Asperjinone)

PDB for NP0010658 (Asperjinone)

3D PDB for NP0010658 (Asperjinone)

SMILES for NP0010658 (Asperjinone)

INCHI for NP0010658 (Asperjinone)

Structure for NP0010658 (Asperjinone)

3D Structure for NP0010658 (Asperjinone)