NP-MRD: Showing NP-Card for Thielavin H (NP0004515)

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Record Information

Version

2.0

Created at

2020-12-09 01:59:12 UTC

Updated at

2021-07-15 16:49:24 UTC

NP-MRD ID

NP0004515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thielavin H

Provided By

NPAtlas

Description

4-[4-(2,4-Dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoic acid 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 H is found in Chaetomium. Based on a literature review very few articles have been published on 4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoic acid.

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

     RDKit          3D

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M  END


  Mrv1652306242118073D          

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  -10.2378   -2.2479   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6410   -2.7817   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4200   -1.8974   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -0.9583   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5015    0.8334   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2690   -1.3473    3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5876    2.7186    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  7  8  1  0  0  0  0
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  9  2  1  0  0  0  0
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 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C(=C(OC(=O)C2=C(C(=C(OC(=O)C3=C(O[H])C([H])=C(O[H])C([H])=C3C([H])([H])[H])C(=C2O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O10/c1-10-8-17(29)9-18(30)19(10)27(35)37-25-14(5)12(3)21(23(32)16(25)7)28(36)38-24-13(4)11(2)20(26(33)34)22(31)15(24)6/h8-9,29-32H,1-7H3,(H,33,34)

> <INCHI_KEY>
KMYMIKWZSFWPSJ-UHFFFAOYSA-N

> <FORMULA>
C28H28O10

> <MOLECULAR_WEIGHT>
524.522

> <EXACT_MASS>
524.168247102

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.30100447738431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
9.283387988

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.636405812111187

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8436372924905706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006430054197566

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
140.13199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
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    4.7824    0.7167   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    1.3137   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8643    0.2875    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2690   -1.3473    3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3203    3.4002    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.1205    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  4  6  2  0
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 38 65  1  0
 38 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      -5.815   0.407  -1.530  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.488  -0.334  -0.448  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.847  -0.544  -0.575  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.572  -1.223   0.376  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.946  -1.408   0.199  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.920  -1.700   1.476  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.540  -1.491   1.613  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.966  -1.998   2.738  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.829  -0.813   0.658  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.401  -0.568   0.747  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.755  -0.985   1.736  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.697   0.127  -0.242  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.341   0.319  -0.084  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.481  -0.626  -0.585  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.937  -1.836  -1.284  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.130  -0.386  -0.400  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.845  -1.408  -0.940  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.345   0.741   0.252  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.806   0.924   0.409  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.331   1.902   0.979  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.695  -0.019  -0.090  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.055   0.077   0.013  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.782   0.717  -0.985  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.134   1.314  -2.182  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.161   0.808  -0.872  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.931   1.499  -1.952  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.864   0.288   0.200  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.306   0.379   0.325  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.969   0.948  -0.558  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.921  -0.170   1.430  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.125  -0.351   1.191  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.789  -0.883   2.275  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.757  -0.442   1.079  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.010  -1.131   2.161  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.534   1.676   0.747  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.165   2.828   1.410  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.911   1.443   0.565  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.869   2.466   1.107  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.359   1.370  -1.191  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.582   0.748  -2.289  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.071  -0.250  -2.030  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.395  -0.174  -1.444  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.238  -2.248  -0.293  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.469  -2.247   2.255  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.066  -2.012   3.096  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.523  -1.894  -2.331  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.641  -2.782  -0.784  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.031  -1.862  -1.405  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.420  -1.897  -0.131  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.440  -0.958  -1.737  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.240  -2.264  -1.377  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.309   2.391  -2.283  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.502   0.833  -3.135  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.033   1.085  -2.178  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.220   1.862  -2.754  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.435   2.390  -1.552  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.625   0.800  -2.453  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.404   0.417   2.101  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.269  -1.347   3.001  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.964  -1.365   1.812  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.938  -0.435   3.047  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.448  -2.089   2.458  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.711   3.142   1.619  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.588   2.719   0.298  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.320   3.400   1.332  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.359   2.120   2.020  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   43                                                       
CONECT    6    4    7   44                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   45                                                       
CONECT    9    7   10    2                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   46   47   48                                             
CONECT   16   14   17   18                                                  
CONECT   17   16   49   50   51                                             
CONECT   18   16   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   52   53   54                                             
CONECT   25   23   26   27                                                  
CONECT   26   25   55   56   57                                             
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   58                                                       
CONECT   31   27   32   33                                                  
CONECT   32   31   59                                                       
CONECT   33   31   34   22                                                  
CONECT   34   33   60   61   62                                             
CONECT   35   18   36   37                                                  
CONECT   36   35   63                                                       
CONECT   37   35   38   13                                                  
CONECT   38   37   64   65   66                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   34                                                            
CONECT   61   34                                                            
CONECT   62   34                                                            
CONECT   63   36                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
CONECT   66   38                                                            
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
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  1 40  1  0
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 38 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[4-(2,4-Dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoate	Generator

Chemical Formula

C₂₈H₂₈O₁₀

Average Mass

524.5220 Da

Monoisotopic Mass

524.16825 Da

IUPAC Name

4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoic acid

Traditional Name

4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoyloxy]-2-hydroxy-3,5,6-trimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OC1=C(C)C(C)=C(C(=O)OC2=C(C)C(C)=C(C(O)=O)C(O)=C2C)C(O)=C1C

InChI Identifier

InChI=1S/C28H28O10/c1-10-8-17(29)9-18(30)19(10)27(35)37-25-14(5)12(3)21(23(32)16(25)7)28(36)38-24-13(4)11(2)20(26(33)34)22(31)15(24)6/h8-9,29-32H,1-7H3,(H,33,34)

InChI Key

KMYMIKWZSFWPSJ-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
Hydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Salicylic acid
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Resorcinol
P-cresol
O-cresol
M-cresol
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
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	4.23	ALOGPS
logP	9.28	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.13 m³·mol⁻¹	ChemAxon
Polarizability	55.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008186

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015108

Chemspider ID

8499977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10324514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thielavin H (NP0004515)

MOL for NP0004515 (Thielavin H)

3D MOL for NP0004515 (Thielavin H)

3D SDF for NP0004515 (Thielavin H)

3D-SDF for NP0004515 (Thielavin H)

PDB for NP0004515 (Thielavin H)

3D PDB for NP0004515 (Thielavin H)

SMILES for NP0004515 (Thielavin H)

INCHI for NP0004515 (Thielavin H)

Structure for NP0004515 (Thielavin H)

3D Structure for NP0004515 (Thielavin H)