NP-MRD: Showing NP-Card for Chrysine B (NP0017392)

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Record Information

Version

2.0

Created at

2021-01-06 02:07:21 UTC

Updated at

2021-07-15 17:25:22 UTC

NP-MRD ID

NP0017392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysine B

Provided By

NPAtlas

Description

Chrysine B is found in Penicillium and Penicillium chrysogenum. Based on a literature review very few articles have been published on ethyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104233D          

 47 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306242104233D          

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 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(OC2=C(Cl)C(=C(Cl)C(O[H])=C2C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18Cl2O8/c1-5-28-19(25)12-15(23)13(20)8(2)14(21)17(12)29-16-10(18(24)27-4)6-9(22)7-11(16)26-3/h6-7,22-23H,5H2,1-4H3

> <INCHI_KEY>
YXRNBINBWSPBRC-UHFFFAOYSA-N

> <FORMULA>
C19H18Cl2O8

> <MOLECULAR_WEIGHT>
445.25

> <EXACT_MASS>
444.0378729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.244343370826684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.444003714666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.395771298133695

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.648168789584652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.808272710513275

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
106.1738

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.5957    3.3358    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    3.1364   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.7986   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.2010   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.8928    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.2179   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9045   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -0.1913   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -2.2409   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -3.0184   -2.9314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -2.9213   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -4.3675   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.2196   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.1014    0.2746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.8765   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.1743    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    0.0198    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -0.5675    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.2731    2.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.8595    4.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.4749    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.2216    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.3134    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8007    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.7098    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    1.3205   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.9633   -1.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.3117   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.9429   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    2.3621    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    3.6759    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    4.0861    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    3.3409   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    3.8070   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -0.7031   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -4.9809   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -4.5771   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -4.5874   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -2.3436    4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -1.0599    4.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.5756    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.9355    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.0653    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    1.3490   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.3110   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    2.8427   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    2.3630   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 15  6  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 29 45  1  0
 29 46  1  0
 29 47  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      -3.596   3.336   0.752  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.345   3.136  -0.717  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.015   1.799  -0.969  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.915   1.201  -0.391  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.222   1.893   0.367  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.624  -0.218  -0.701  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.450  -0.905  -1.552  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.519  -0.191  -2.126  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.252  -2.241  -1.842  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -3.355  -3.018  -2.931  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -1.205  -2.921  -1.274  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.978  -4.367  -1.577  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.382  -2.220  -0.422  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       0.961  -3.101   0.275  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -0.544  -0.877  -0.104  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.247  -0.174   0.714  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.542   0.020   0.953  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.008  -0.568   2.159  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.125  -1.273   2.982  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.564  -1.859   4.180  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.302  -0.475   2.567  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.167   0.222   1.759  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.495   0.313   2.184  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.744   0.801   0.586  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.409   0.710   0.155  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.090   1.321  -1.113  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.015   1.963  -1.735  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.894   1.312  -1.779  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.681   1.943  -3.027  0.00  0.00           C+0
HETATM   30  H   UNK     0      -3.945   2.362   1.158  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.661   3.676   1.216  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.418   4.086   0.842  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.297   3.341  -1.284  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.565   3.807  -1.119  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.120  -0.703  -2.749  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.478  -4.981  -0.799  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.501  -4.577  -2.533  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.097  -4.587  -1.691  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.749  -2.344   4.723  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.066  -1.060   4.798  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.386  -2.576   3.923  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.631  -0.936   3.495  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.812   1.065   2.766  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.466   1.349  -0.032  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.933   1.311  -3.888  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.355   2.843  -3.087  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.351   2.363  -3.112  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   35                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   36   37   38                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16    6                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   39   40   41                                             
CONECT   21   18   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   43                                                       
CONECT   24   22   25   44                                                  
CONECT   25   24   26   17                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   45   46   47                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    8                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   29                                                            
CONECT   46   29                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -3.5957    3.3358    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    3.1364   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.7986   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.2010   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.8928    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.2179   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.9045   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -0.1913   -2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -2.2409   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -3.0184   -2.9314 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -2.9213   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -4.3675   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.2196   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -3.1014    0.2746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.8765   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.1743    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    0.0198    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -0.5675    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.2731    2.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.8595    4.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.4749    2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.2216    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.3134    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8007    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.7098    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    1.3205   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.9633   -1.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.3117   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.9429   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    2.3621    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    3.6759    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    4.0861    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    3.3409   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    3.8070   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -0.7031   -2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -4.9809   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -4.5771   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -4.5874   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -2.3436    4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -1.0599    4.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.5756    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.9355    3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.0653    2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    1.3490   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.3110   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    2.8427   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    2.3630   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 15  6  1  0
 25 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 29 45  1  0
 29 46  1  0
 29 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ethyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid	Generator

Chemical Formula

C₁₉H₁₈Cl₂O₈

Average Mass

445.2500 Da

Monoisotopic Mass

444.03787 Da

IUPAC Name

ethyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Traditional Name

ethyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(O)C(Cl)=C(C)C(Cl)=C1OC1=C(C=C(O)C=C1OC)C(=O)OC

InChI Identifier

InChI=1S/C19H18Cl2O8/c1-5-28-19(25)12-15(23)13(20)8(2)14(21)17(12)29-16-10(18(24)27-4)6-9(22)7-11(16)26-3/h6-7,22-23H,5H2,1-4H3

InChI Key

YXRNBINBWSPBRC-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
Penicillium	NPAtlas	29269234
Penicillium chrysogenum	LOTUS Database	35616633

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	4.49	ALOGPS
logP	5.44	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.17 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028076

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65790992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chrysine B (NP0017392)

MOL for NP0017392 (Chrysine B)

3D MOL for NP0017392 (Chrysine B)

3D SDF for NP0017392 (Chrysine B)

3D-SDF for NP0017392 (Chrysine B)

PDB for NP0017392 (Chrysine B)

3D PDB for NP0017392 (Chrysine B)

SMILES for NP0017392 (Chrysine B)

INCHI for NP0017392 (Chrysine B)

Structure for NP0017392 (Chrysine B)

3D Structure for NP0017392 (Chrysine B)