NP-MRD: Showing NP-Card for Anziaic acid (NP0011716)

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Record Information

Version

2.0

Created at

2021-01-05 21:19:15 UTC

Updated at

2021-07-15 17:09:43 UTC

NP-MRD ID

NP0011716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anziaic acid

Provided By

NPAtlas

Description

Anziaic acid, also known as anziaate, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Anziaic acid is found in Hypotrachyna sp. Anziaic acid was first documented in 2013 (PMID: 23593306). Based on a literature review very few articles have been published on Anziaic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 61 62  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116583D          

 61 62  0  0  0  0            999 V2000
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   -3.3276    3.7974   -2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3497   -0.3923   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3984    0.7250    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705    1.0477   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    1.0480    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -1.4233    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116   -1.3769   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5586   -1.4476   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.2047    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -0.3291    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.9149    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -2.9048    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -4.1991    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -4.8869    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -3.1383    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.9949   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -1.7544   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656   -0.0026    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.8154    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.8813   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    0.1393   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    2.8180    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    1.9108    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.8446   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    3.3833   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    3.1841   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.5298   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    3.4416   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    3.6629   -3.2665 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
  3  4  1  0  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
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 28  6  1  0  0  0  0
 19 12  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
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
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  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
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  5 42  1  0  0  0  0
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 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(OC(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)

> <INCHI_KEY>
BEFYPHLCGVCBFF-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08920411763265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
8.264960270333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.62802648752093

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.797790602520268

> <JCHEM_PKA_STRONGEST_BASIC>
-4.007700071716138

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
117.95019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
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    6.3957    2.1150   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2251   -0.9149    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4424   -3.1383    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.9949   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -1.7544   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2481    0.8813   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    0.1393   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9605    3.3833   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1202    3.4416   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    3.6629   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  6  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
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  4 40  1  0
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 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  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      -8.828  -0.060  -0.101  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.410   0.409  -0.425  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.514  -0.772  -0.622  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.086  -0.432  -0.941  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.430   0.362   0.142  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.015   0.730  -0.158  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.987  -0.044   0.333  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.632   0.209   0.072  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.272  -0.653   0.632  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.614  -0.807   0.395  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.119  -0.065  -0.444  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.392  -1.797   1.105  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.749  -2.629   2.061  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.390  -2.387   2.242  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.416  -3.597   2.753  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.759  -3.764   2.508  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.405  -4.759   3.229  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.383  -2.968   1.593  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.708  -1.965   0.873  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.518  -1.167   0.003  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.029   0.129   0.531  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.830   0.780  -0.580  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.396   2.115  -0.144  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.167   2.668  -1.337  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.391   1.292  -0.716  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.380   2.105  -1.237  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.056   3.202  -2.041  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.721   1.818  -0.951  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.739   2.707  -1.493  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.973   2.606  -1.340  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.328   3.797  -2.271  0.00  0.00           O+0
HETATM   32  H   UNK     0      -8.742  -0.961   0.572  0.00  0.00           H+0
HETATM   33  H   UNK     0      -9.350  -0.392  -1.003  0.00  0.00           H+0
HETATM   34  H   UNK     0      -9.398   0.725   0.425  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.471   1.048  -1.329  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.068   1.048   0.404  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.566  -1.423   0.280  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.912  -1.377  -1.454  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.958   0.026  -1.912  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.559  -1.448  -0.973  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.044   1.205   0.480  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.402  -0.329   1.045  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.225  -0.915   0.969  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.180  -2.905   2.886  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.860  -4.199   3.470  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.385  -4.887   3.054  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.442  -3.138   1.433  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.033  -0.995  -0.972  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.465  -1.754  -0.275  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.766  -0.003   1.362  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.221   0.815   0.796  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.248   0.881  -1.523  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.711   0.139  -0.835  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.661   2.818   0.238  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.167   1.911   0.645  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.643   1.845  -1.917  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.960   3.383  -1.024  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.478   3.184  -2.028  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.660   1.530  -0.943  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.120   3.442  -2.270  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.361   3.663  -3.267  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35   36                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   41   42                                             
CONECT    6    5    7   28                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   44                                                       
CONECT   15   13   16   45                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   46                                                       
CONECT   18   16   19   47                                                  
CONECT   19   18   20   12                                                  
CONECT   20   19   21   48   49                                             
CONECT   21   20   22   50   51                                             
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   54   55                                             
CONECT   24   23   56   57   58                                             
CONECT   25    8   26   59                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   60                                                       
CONECT   28   26   29    6                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   61                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

RDKit          3D

61 62  0  0  0  0  0  0  0  0999 V2000
   -8.8280   -0.0598   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4096    0.4090   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -0.7717   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -0.4315   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    0.3618    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    0.7296   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.0444    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.2090    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.6528    0.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.8069    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.0651   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -1.7968    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.6290    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -2.3873    2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -3.5973    2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -3.7644    2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -4.7593    3.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -2.9681    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -1.9647    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -1.1668    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.1293    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    0.7800   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    2.1150   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    2.6684   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.2924   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    2.1048   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.2024   -2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.8180   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    2.7065   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728    2.6059   -1.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    3.7974   -2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7417   -0.9612    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3497   -0.3923   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3984    0.7250    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705    1.0477   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683    1.0480    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -1.4233    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116   -1.3769   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9584    0.0262   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.4476   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    1.2047    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -0.3291    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.9149    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -2.9048    2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -4.1991    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -4.8869    3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -3.1383    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.9949   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653   -1.7544   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656   -0.0026    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.8154    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.8813   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    0.1393   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    2.8180    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    1.9108    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.8446   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605    3.3833   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    3.1841   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    1.5298   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    3.4416   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    3.6629   -3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28  6  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
 14 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 31 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Anziaate	Generator
4-(2,4-Dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-pentylbenzoate	Generator

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

Traditional Name

4-(2,4-dihydroxy-6-pentylbenzoyloxy)-2-hydroxy-6-pentylbenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(CCCCC)=C1

InChI Identifier

InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)

InChI Key

BEFYPHLCGVCBFF-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
Hypotrachyna sp.	NPAtlas	23593306

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoate ester
Salicylic acid
Salicylic acid or derivatives
Phenol ester
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.96	ALOGPS
logP	8.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.95 m³·mol⁻¹	ChemAxon
Polarizability	48.09 Å³	ChemAxon
Number of Rings	2	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

NPA010718

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31104179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12306720

PDB ID

Not Available

ChEBI ID

144192

Good Scents ID

Not Available

References

General References

Cheng B, Cao S, Vasquez V, Annamalai T, Tamayo-Castillo G, Clardy J, Tse-Dinh YC: Identification of anziaic acid, a lichen depside from Hypotrachyna sp., as a new topoisomerase poison inhibitor. PLoS One. 2013 Apr 8;8(4):e60770. doi: 10.1371/journal.pone.0060770. Print 2013. [PubMed:23593306 ]

Showing NP-Card for Anziaic acid (NP0011716)

MOL for NP0011716 (Anziaic acid)

3D MOL for NP0011716 (Anziaic acid)

3D SDF for NP0011716 (Anziaic acid)

3D-SDF for NP0011716 (Anziaic acid)

PDB for NP0011716 (Anziaic acid)

3D PDB for NP0011716 (Anziaic acid)

SMILES for NP0011716 (Anziaic acid)

INCHI for NP0011716 (Anziaic acid)

Structure for NP0011716 (Anziaic acid)

3D Structure for NP0011716 (Anziaic acid)