NP-MRD: Showing NP-Card for Thielavin I (NP0004516)

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Record Information

Version

2.0

Created at

2020-12-09 01:59:14 UTC

Updated at

2021-07-15 16:49:24 UTC

NP-MRD ID

NP0004516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thielavin I

Provided By

NPAtlas

Description

3-Hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate 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). Thielavin I is found in Chaetomium. Based on a literature review very few articles have been published on 3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 66 68  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652306242118073D          

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  1  2  1  0  0  0  0
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 36 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)OC2=C(C(=C(C(=O)OC3=C(C(=C([H])C(O[H])=C3C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(O[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O8/c1-11-9-20(30)17(7)25(13(11)3)35-28(34)22-14(4)15(5)26(18(8)24(22)32)36-27(33)21-12(2)10-19(29)16(6)23(21)31/h9-10,29-32H,1-8H3

> <INCHI_KEY>
UPKGXNUGBGHQFZ-UHFFFAOYSA-N

> <FORMULA>
C28H30O8

> <MOLECULAR_WEIGHT>
494.54

> <EXACT_MASS>
494.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.194979770484636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
9.489226469333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.774352846371839

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.972572407190658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9844124269970775

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
137.91699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
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 35  2  1  0
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 36 66  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      -8.174  -0.063  -1.383  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.189   0.087  -0.259  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.622  -0.039   1.033  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.768   0.088   2.107  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.254  -0.049   3.384  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.450   0.348   1.883  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.515   0.487   3.043  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.012   0.475   0.582  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.674   0.738   0.383  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.798  -0.322   0.247  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.284  -1.513   0.314  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.365  -0.199   0.034  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.567  -1.343  -0.091  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.160  -2.701  -0.010  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.789  -1.198  -0.292  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.621  -2.427  -0.422  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.407   0.020  -0.378  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.769   0.067  -0.581  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.725   0.089   0.390  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.338   0.065   1.574  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.140   0.138   0.049  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.529   0.164  -1.296  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.508   0.141  -2.371  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.853   0.211  -1.619  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.833   0.234  -0.679  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.159   0.282  -1.111  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.504   0.210   0.648  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.573   0.235   1.671  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.148   0.162   1.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.868   0.140   2.327  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.626   1.137  -0.256  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.284   2.460  -0.348  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.776   1.047  -0.048  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.434   2.223   0.056  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.869   0.348  -0.502  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.345   0.495  -1.873  0.00  0.00           C+0
HETATM   37  H   UNK     0      -8.483   0.963  -1.678  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.729  -0.633  -2.225  0.00  0.00           H+0
HETATM   39  H   UNK     0      -9.084  -0.571  -1.005  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.687  -0.249   1.212  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.733   0.023   4.225  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.627   1.089   2.711  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.996   1.057   3.880  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.233  -0.494   3.448  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.843  -2.818  -0.864  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.330  -3.450  -0.219  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.633  -2.936   0.955  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.538  -3.066   0.505  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.699  -2.175  -0.492  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.371  -3.022  -1.308  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.027   0.138  -3.359  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.846   1.030  -2.350  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.958  -0.818  -2.320  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.105   0.229  -2.680  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.382   0.298  -2.084  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.410  -0.429   1.354  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.999   1.247   1.793  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.186  -0.190   2.632  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.092   0.109   2.887  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.648   2.711   0.676  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.092   2.478  -1.101  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.533   3.207  -0.671  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.373   2.403   0.197  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.035  -0.497  -2.261  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.432   1.134  -1.902  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.087   0.991  -2.531  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   35                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   41                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6   42   43   44                                             
CONECT    8    6    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   33                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   45   46   47                                             
CONECT   15   13   16   17                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   15   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   51   52   53                                             
CONECT   24   22   25   54                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   55                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27   56   57   58                                             
CONECT   29   27   30   21                                                  
CONECT   30   29   59                                                       
CONECT   31   17   32   33                                                  
CONECT   32   31   60   61   62                                             
CONECT   33   31   34   12                                                  
CONECT   34   33   63                                                       
CONECT   35    8   36    2                                                  
CONECT   36   35   64   65   66                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   34                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -8.1735   -0.0630   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    0.0874   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6219   -0.0393    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684    0.0876    2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541   -0.0486    3.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    0.3476    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150    0.4872    3.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119    0.4754    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    0.7382    0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.3217    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842   -1.5128    0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.1989    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -1.3434   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -2.7007   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6215   -2.4267   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    0.0203   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3381    0.0646    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.1383    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    0.1642   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.1411   -2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527    0.2108   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    0.2337   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    0.2815   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    0.2100    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5734    0.2351    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    0.1621    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    0.1399    2.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    1.1370   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    2.4601   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    1.0474   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    2.2231    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687    0.3482   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    0.4950   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4833    0.9631   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7289   -0.6330   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0838   -0.5713   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6872   -0.2492    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    0.0227    4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    1.0894    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.0571    3.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.4939    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -2.8179   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -3.4502   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -2.9356    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -3.0664    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989   -2.1745   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -3.0217   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    0.1377   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    1.0298   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.8177   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    0.2294   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821    0.2983   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -0.4290    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993    1.2471    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -0.1895    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    0.1090    2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.7112    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    2.4782   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    3.2070   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    2.4029    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -0.4966   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.1337   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    0.9912   -2.5314 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
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 13 14  1  0
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 15 16  1  0
 15 17  2  0
 17 18  1  0
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 22 23  1  0
 22 24  1  0
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 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
  8 35  2  0
 35 36  1  0
 35  2  1  0
 33 12  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 14 45  1  0
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 14 47  1  0
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 34 63  1  0
 36 64  1  0
 36 65  1  0
 36 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoic acid	Generator

Chemical Formula

C₂₈H₃₀O₈

Average Mass

494.5400 Da

Monoisotopic Mass

494.19407 Da

IUPAC Name

3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

Traditional Name

3-hydroxy-2,5,6-trimethylphenyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(O)C(C)=C(O)C=C3C)C(C)=C2O)=C1C

InChI Identifier

InChI=1S/C28H30O8/c1-11-9-20(30)17(7)25(13(11)3)35-28(34)22-14(4)15(5)26(18(8)24(22)32)36-27(33)21-12(2)10-19(29)16(6)23(21)31/h9-10,29-32H,1-8H3

InChI Key

UPKGXNUGBGHQFZ-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
Chaetomium	NPAtlas	12546415

Species Where Detected

Species Name	Source	Reference
Chaetomium carinthiacum ATCC 46463	KNApSAcK Database	22123792

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
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Xylenol
P-xylenol
Xylene
P-xylene
Resorcinol
Phenoxy compound
P-cresol
O-cresol
Benzoyl
M-cresol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.43	ALOGPS
logP	9.49	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.97	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	137.92 m³·mol⁻¹	ChemAxon
Polarizability	54.19 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

NPA007508

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015109

Chemspider ID

9137269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10962054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thielavin I (NP0004516)

MOL for NP0004516 (Thielavin I)

3D MOL for NP0004516 (Thielavin I)

3D SDF for NP0004516 (Thielavin I)

3D-SDF for NP0004516 (Thielavin I)

PDB for NP0004516 (Thielavin I)

3D PDB for NP0004516 (Thielavin I)

SMILES for NP0004516 (Thielavin I)

INCHI for NP0004516 (Thielavin I)

Structure for NP0004516 (Thielavin I)

3D Structure for NP0004516 (Thielavin I)