NP-MRD: Showing NP-Card for Thielavin S (NP0013697)

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Record Information

Version

2.0

Created at

2021-01-05 22:59:13 UTC

Updated at

2024-09-03 04:22:17 UTC

NP-MRD ID

NP0013697

Natural Product DOI

https://doi.org/10.57994/2808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thielavin S

Provided By

NPAtlas

Description

Thielavin S is found in Setophoma sp. Thielavin S was first documented in 2015 (PMID: 25586883). Based on a literature review very few articles have been published on Thielavin S.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119493D          

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    7.1856    1.6007    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.2843    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -0.7414   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222   -0.0952   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.1547   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.7726   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -2.9408    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.2215   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.8549    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.9978    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    0.4137    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.6569    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.1097    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508   -0.0984    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158    0.1180   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427   -1.0953   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.2442   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    3.1135    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0541    2.0460   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    3.4595   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.3035    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33  2  1  0  0  0  0
 31 12  1  0  0  0  0
 27 20  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)OC2=C([H])C(=C(C(=O)OC3=C([H])C(=C([H])C(O[H])=C3C([H])([H])[H])C([H])([H])[H])C(O[H])=C2C([H])([H])[H])C([H])([H])[H])C(O[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O8/c1-11-6-17(27)14(4)19(7-11)32-25(31)22-13(3)9-20(15(5)23(22)29)33-24(30)21-12(2)8-16(26)10-18(21)28/h6-10,26-29H,1-5H3

> <INCHI_KEY>
QUVZPCQMCZMGDL-UHFFFAOYSA-N

> <FORMULA>
C25H24O8

> <MOLECULAR_WEIGHT>
452.459

> <EXACT_MASS>
452.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.34574181603247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,5-dimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
7.948962301333332

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.361635451277374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.567751231779924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006416872584475

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
122.79339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,5-dimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   -5.3584    0.1494    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -0.2835    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427   -0.6064   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -0.6916   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001   -0.8430   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159   -0.7598   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.0011   -2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2373    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.4207   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    1.4130    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    2.6820   -0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7222   -0.0952   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.1547   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.7726   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -2.9408    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.2215   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.8549    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.9978    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    0.4137    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.6569    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.1097    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508   -0.0984    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158    0.1180   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427   -1.0953   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.2442   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    3.1135    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    2.8960   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.0460   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    3.4595   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.3035    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  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
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  8 33  2  0
 33  2  1  0
 31 12  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  7 39  1  0
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 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
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 25 50  1  0
 26 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  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       7.687   0.749   2.613  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875   0.336   1.462  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.503   0.135   0.246  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.793  -0.250  -0.856  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.404  -0.457  -2.086  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.422  -0.435  -0.734  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.671  -0.851  -1.935  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.778  -0.240   0.465  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.404  -0.445   0.514  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.489   0.569   0.263  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.971   1.697  -0.015  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.042   0.355   0.315  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.502  -0.867   0.616  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.385  -2.021   0.902  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.885  -1.038   0.657  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.718   0.026   0.394  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.103  -0.048   0.411  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.868  -0.363  -0.693  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.256  -0.592  -1.763  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.324  -0.438  -0.666  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.064  -0.201   0.468  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.358   0.149   1.728  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.462  -0.284   0.452  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.143  -0.606  -0.704  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.541  -0.692  -0.730  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.400  -0.843  -1.834  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.016  -0.760  -1.813  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.270  -1.001  -2.964  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.141   1.237   0.095  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.021   2.421  -0.198  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.212   1.413   0.053  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.723   2.682  -0.260  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.513   0.144   1.552  0.00  0.00           C+0
HETATM   34  H   UNK     0       8.667   1.152   2.285  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.870  -0.106   3.298  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.186   1.601   3.161  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.578   0.284   0.166  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.854  -0.741  -2.884  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.722  -0.095  -2.747  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.652  -1.155  -1.674  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.183  -1.773  -2.331  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.759  -2.941   1.036  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.986  -2.221  -0.017  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.043  -1.855   1.783  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.322  -1.998   0.894  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.074   0.414   2.539  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.676  -0.657   2.027  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.805   1.110   1.517  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.051  -0.098   1.338  0.00  0.00           H+0
HETATM   50  H   UNK     0     -10.116   0.118  -0.947  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.943  -1.095  -2.735  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.697  -1.244  -3.853  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.995   3.114   0.644  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.716   2.896  -1.164  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.054   2.046  -0.344  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.108   3.459  -0.452  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.037   0.304   2.499  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   38                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6   39   40   41                                             
CONECT    8    6    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   42   43   44                                             
CONECT   15   13   16   45                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   46   47   48                                             
CONECT   23   21   24   49                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   50                                                       
CONECT   26   24   27   51                                                  
CONECT   27   26   28   20                                                  
CONECT   28   27   52                                                       
CONECT   29   16   30   31                                                  
CONECT   30   29   53   54   55                                             
CONECT   31   29   32   12                                                  
CONECT   32   31   56                                                       
CONECT   33    8    2   57                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   30                                                            
CONECT   54   30                                                            
CONECT   55   30                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
    7.6872    0.7491    2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746    0.3364    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4619   -0.2835    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1427   -0.6064   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -0.6916   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001   -0.8430   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159   -0.7598   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.0011   -2.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2373    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.4207   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    1.4130    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    2.6820   -0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    0.1443    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    1.1524    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -0.1060    3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    1.6007    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.2843    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -0.7414   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222   -0.0952   -2.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.1547   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -1.7726   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -2.9408    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.2215   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.8549    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -1.9978    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    0.4137    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -0.6569    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.1097    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508   -0.0984    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158    0.1180   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9427   -1.0953   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.2442   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    3.1135    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163    2.8960   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    2.0460   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    3.4595   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.3035    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 13 15  1  0
 15 16  2  0
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 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  8 33  2  0
 33  2  1  0
 31 12  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 22 46  1  0
 22 47  1  0
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 25 50  1  0
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 30 54  1  0
 30 55  1  0
 32 56  1  0
 33 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-2,5-dimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoic acid	Generator

Chemical Formula

C₂₅H₂₄O₈

Average Mass

452.4590 Da

Monoisotopic Mass

452.14712 Da

IUPAC Name

3-hydroxy-2,5-dimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate

Traditional Name

3-hydroxy-2,5-dimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,6-dimethylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C)C(OC(=O)C2=C(O)C(C)=C(OC(=O)C3=C(O)C=C(O)C=C3C)C=C2C)=C1

InChI Identifier

InChI=1S/C25H24O8/c1-11-6-17(27)14(4)19(7-11)32-25(31)22-13(3)9-20(15(5)23(22)29)33-24(30)21-12(2)8-16(26)10-18(21)28/h6-10,26-29H,1-5H3

InChI Key

QUVZPCQMCZMGDL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	livia.soman@unifesp.br	Unifesp - Universidade Federal de São Paulo	Lívia Soman	2024-06-11	View Spectrum

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
Moorena sp.		Not Available
Setophoma sp.	NPAtlas	25586883

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	4.27	ALOGPS
logP	7.95	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.79 m³·mol⁻¹	ChemAxon
Polarizability	48.35 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

NPA016762

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435915

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

de Medeiros LS, Abreu LM, Nielsen A, Ingmer H, Larsen TO, Nielsen KF, Rodrigues-Filho E: Dereplication-guided isolation of depsides thielavins S-T and lecanorins D-F from the endophytic fungus Setophoma sp. Phytochemistry. 2015 Mar;111:154-62. doi: 10.1016/j.phytochem.2014.12.020. Epub 2015 Jan 10. [PubMed:25586883 ]
DOI: 10.1016/j.phytochem.2014.12.020
PMID: 25586883

Showing NP-Card for Thielavin S (NP0013697)

MOL for NP0013697 (Thielavin S)

3D MOL for NP0013697 (Thielavin S)

3D SDF for NP0013697 (Thielavin S)

3D-SDF for NP0013697 (Thielavin S)

PDB for NP0013697 (Thielavin S)

3D PDB for NP0013697 (Thielavin S)

SMILES for NP0013697 (Thielavin S)

INCHI for NP0013697 (Thielavin S)

Structure for NP0013697 (Thielavin S)

3D Structure for NP0013697 (Thielavin S)