NP-MRD: Showing NP-Card for GERI-BP002-A (NP0023070)

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Record Information

Version

2.0

Created at

2021-01-06 08:11:54 UTC

Updated at

2021-07-15 17:40:45 UTC

NP-MRD ID

NP0023070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GERI-BP002-A

Provided By

NPAtlas

Description

2,2'-Methylenebis(4-methyl-6-tert-butylphenol), also known as geri-BP002-a or MBMBP, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. GERI-BP002-A is found in Aspergillus and Aspergillus fumigatus. GERI-BP002-A was first documented in 1996 (PMID: 8609082). Based on a literature review a small amount of articles have been published on 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) (PMID: 31702911) (PMID: 28233198).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105393D          

 57 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105393D          

 57 58  0  0  0  0            999 V2000
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   -1.9717   -4.1813    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1590    1.8588    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    1.7018    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1526    2.3403   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -1.9923    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7766   -2.0037    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6826    0.5196   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.7279   -1.1454 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
  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
  8 10  2  0  0  0  0
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  4 18  2  0  0  0  0
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 25  2  1  0  0  0  0
 16  6  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C(C([H])=C1C([H])([H])C1=C(O[H])C(=C([H])C(=C1[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3

> <INCHI_KEY>
KGRVJHAUYBGFFP-UHFFFAOYSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.15820212823622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.574864519666665

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.071167080112483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.214516306117158

> <JCHEM_PKA_STRONGEST_BASIC>
-5.016215429502943

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
107.17119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanox 2246

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    5.7766   -2.0037    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -0.8574    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0529    1.7279   -1.1454 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
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 10 11  1  0
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 12 15  1  0
 11 16  2  0
 16 17  1  0
  4 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25  2  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
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 13 39  1  0
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 15 43  1  0
 15 44  1  0
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 17 46  1  0
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 23 51  1  0
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 23 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 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       2.591   3.804  -0.488  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.399   2.406  -0.033  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.381   2.031   0.826  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.206   0.707   1.251  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.089   0.432   2.159  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.082  -0.241   1.567  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.429  -1.561   1.816  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.540  -2.172   1.271  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.874  -3.589   1.563  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.353  -1.440   0.435  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.040  -0.102   0.158  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.950   0.643  -0.735  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.560   1.835  -0.039  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.265   1.121  -1.992  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.139  -0.260  -1.112  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.922   0.465   0.723  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.603   1.770   0.461  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.095  -0.217   0.779  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.004  -1.524   1.143  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.132   0.110  -0.085  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.091  -0.874  -0.600  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.871  -1.562   0.496  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.367  -1.915  -1.385  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.100  -0.216  -1.511  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.257   1.425  -0.471  0.00  0.00           C+0
HETATM   26  H   UNK     0       3.127   3.829  -1.460  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.260   4.292   0.272  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.597   4.301  -0.529  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.726   2.818   1.174  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.227   1.380   2.702  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.412  -0.225   3.029  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.819  -2.161   2.476  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.527  -3.584   2.484  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.405  -4.083   0.723  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.972  -4.181   1.779  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.221  -1.912   0.006  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.427   2.791  -0.578  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.159   1.859   1.001  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.675   1.702   0.103  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.446   2.199  -2.129  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.203   0.824  -1.965  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.740   0.575  -2.862  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.818  -1.091  -1.750  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.712  -0.556  -0.213  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.869   0.340  -1.727  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.153   2.340  -0.142  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.386  -1.992   1.740  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.324  -2.429   0.931  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.777  -2.004   0.002  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.249  -0.857   1.252  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.654  -1.899  -2.475  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.281  -1.806  -1.249  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.639  -2.958  -1.052  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.804  -1.040  -1.829  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.577   0.208  -2.398  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.683   0.520  -0.946  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.053   1.728  -1.145  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   25                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   30   31                                             
CONECT    6    5    7   16                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   33   34   35                                             
CONECT   10    8   11   36                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12   37   38   39                                             
CONECT   14   12   40   41   42                                             
CONECT   15   12   43   44   45                                             
CONECT   16   11   17    6                                                  
CONECT   17   16   46                                                       
CONECT   18    4   19   20                                                  
CONECT   19   18   47                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21   48   49   50                                             
CONECT   23   21   51   52   53                                             
CONECT   24   21   54   55   56                                             
CONECT   25   20    2   57                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

RDKit          3D

57 58  0  0  0  0  0  0  0  0999 V2000
    2.5909    3.8039   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.4058   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2057    0.7067    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.4324    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1003   -0.2159   -1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    1.4253   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    3.8289   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    4.2916    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    4.3007   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.8183    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.3796    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.2246    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -2.1611    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -3.5836    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -4.0835    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -4.1813    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -1.9122    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    2.7905   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    1.8588    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    1.7018    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464    2.1985   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.8238   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    0.5754   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -1.0913   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119   -0.5557   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.3397   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.3403   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -1.9923    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -2.4287    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766   -2.0037    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -0.8574    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -1.8993   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -1.8063   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -2.9575   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -1.0399   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775    0.2075   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    0.5196   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    1.7279   -1.1454 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  2  0
 16 17  1  0
  4 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25  2  1  0
 16  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
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 15 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
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 23 51  1  0
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 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,2'-Methylenebis(6-tert-butyl-4-cresol)	HMDB
GERI-BP002-a	HMDB
MBMBP	HMDB
Bis(2-hydroxy-3-tert-butyl-5-methylphenyl)methane	HMDB
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)	MeSH

Chemical Formula

C₂₃H₃₂O₂

Average Mass

340.5070 Da

Monoisotopic Mass

340.24023 Da

IUPAC Name

2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol

Traditional Name

cyanox 2246

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3

InChI Key

KGRVJHAUYBGFFP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	8609082
Aspergillus fumigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Not Available

Substituents

Not Available

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	5.89	ALOGPS
logP	7.57	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.17 m³·mol⁻¹	ChemAxon
Polarizability	41.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018150

HMDB ID

HMDB0244434

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim YK, Lee HW, Son KH, Kwon BM, Jeong TS, Lee DH, Shin J, Seo Y, Kim SU, Bok SH: GERI-BP002-A, novel inhibitor of acyl-CoA: cholesterol acyltransferase produced by Aspergillus fumigatus F93. J Antibiot (Tokyo). 1996 Jan;49(1):31-6. doi: 10.7164/antibiotics.49.31. [PubMed:8609082 ]
Du B, Zhang Y, Lam JCW, Pan S, Huang Y, Chen B, Lan S, Li J, Luo D, Zeng L: Prevalence, Biotransformation, and Maternal Transfer of Synthetic Phenolic Antioxidants in Pregnant Women from South China. Environ Sci Technol. 2019 Dec 3;53(23):13959-13969. doi: 10.1021/acs.est.9b04709. Epub 2019 Nov 15. [PubMed:31702911 ]
Rashedul HK, Kalam MA, Masjuki HH, Teoh YH, How HG, Monirul IM, Imdadul HK: Attempts to minimize nitrogen oxide emission from diesel engine by using antioxidant-treated diesel-biodiesel blend. Environ Sci Pollut Res Int. 2017 Apr;24(10):9305-9313. doi: 10.1007/s11356-017-8573-9. Epub 2017 Feb 23. [PubMed:28233198 ]

Showing NP-Card for GERI-BP002-A (NP0023070)

MOL for NP0023070 (GERI-BP002-A)

3D MOL for NP0023070 (GERI-BP002-A)

3D SDF for NP0023070 (GERI-BP002-A)

3D-SDF for NP0023070 (GERI-BP002-A)

PDB for NP0023070 (GERI-BP002-A)

3D PDB for NP0023070 (GERI-BP002-A)

SMILES for NP0023070 (GERI-BP002-A)

INCHI for NP0023070 (GERI-BP002-A)

Structure for NP0023070 (GERI-BP002-A)

3D Structure for NP0023070 (GERI-BP002-A)