NP-MRD: Showing NP-Card for Chlorophellin A3 (NP0007902)

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Record Information

Version

2.0

Created at

2020-12-09 05:27:54 UTC

Updated at

2021-07-15 16:58:52 UTC

NP-MRD ID

NP0007902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorophellin A3

Provided By

NPAtlas

Description

Chlorophellin A3 is found in Phellinus ribis and Phylloporia ribis. Based on a literature review very few articles have been published on 3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

 47 49  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106053D          

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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 12 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC2=C(Cl)C(Cl)=C(OC([H])([H])[H])C(Cl)=C2Cl)C(Cl)=C(OC([H])([H])[H])C(Cl)=C1OC1=C(Cl)C(Cl)=C(OC([H])([H])[H])C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H10Cl10O6/c1-33-15-4(22)8(26)18(9(27)5(15)23)36-20-12(30)17(35-3)13(31)21(14(20)32)37-19-10(28)6(24)16(34-2)7(25)11(19)29/h32H,1-3H3

> <INCHI_KEY>
DBFCBVBEEPJOAX-UHFFFAOYSA-N

> <FORMULA>
C21H10Cl10O6

> <MOLECULAR_WEIGHT>
712.81

> <EXACT_MASS>
707.736265

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
60.558111942251884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol

> <ALOGPS_LOGP>
8.73

> <JCHEM_LOGP>
10.237687826666667

> <ALOGPS_LOGS>
-8.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.724092115194809

> <JCHEM_PKA_STRONGEST_BASIC>
-3.489248412970069

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
147.95809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    7.7145    1.9944    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.7217    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.5442    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    0.0651   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3117   -2.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.1172   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.6629   -3.0766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.1603   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -0.0624   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.9024   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.3187    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    1.0769    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -1.0440    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.4957    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    0.3051    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -0.0707   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.6697   -0.9647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.7974   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    0.2686   -1.9262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    2.0694   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365    2.9263   -0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    2.9696   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    2.4461    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    4.0938    1.2800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    1.6187    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    2.2323    2.3922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.4402    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -3.4772    1.2479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -3.0638   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -4.4490   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -5.1446    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.2747   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -3.1269   -1.1997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.6387    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.0134    1.8737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.8239    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    1.4447    2.5780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    1.9681    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    2.6974    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.2432   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    1.7021   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576    2.9066    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2055    3.9339   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3330    2.1148   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -5.4773    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -6.1083    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -4.5592    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 32 10  1  0
 25 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 12 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 31 45  1  0
 31 46  1  0
 31 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       7.715   1.994   0.099  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.125   0.722   0.395  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.800   0.544   0.095  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.421   0.065  -1.138  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       6.681  -0.312  -2.311  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       4.104  -0.117  -1.453  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       3.749  -0.663  -3.077  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       3.048   0.160  -0.565  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.764  -0.062  -0.967  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.806  -0.902  -0.494  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.342  -0.319   0.085  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.435   1.077   0.128  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.380  -1.044   0.607  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.486  -0.496   1.174  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.461   0.305   0.680  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.397  -0.071  -0.254  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -4.429  -1.670  -0.965  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -5.392   0.797  -0.729  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -6.571   0.269  -1.926  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -5.441   2.069  -0.252  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.436   2.926  -0.734  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.676   2.970  -0.056  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.517   2.446   0.672  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -4.591   4.094   1.280  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -3.534   1.619   1.155  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -2.430   2.232   2.392  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      -1.267  -2.440   0.546  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -2.505  -3.477   1.248  0.00  0.00          Cl+0
HETATM   29  C   UNK     0      -0.177  -3.064  -0.007  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.069  -4.449  -0.068  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.531  -5.145   0.982  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.856  -2.275  -0.526  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       2.240  -3.127  -1.200  0.00  0.00          Cl+0
HETATM   34  C   UNK     0       3.454   0.639   0.660  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       2.274   1.013   1.874  0.00  0.00          Cl+0
HETATM   36  C   UNK     0       4.785   0.824   0.978  0.00  0.00           C+0
HETATM   37 Cl   UNK     0       5.223   1.445   2.578  0.00  0.00          Cl+0
HETATM   38  H   UNK     0       8.804   1.968   0.128  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.262   2.697   0.843  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.388   2.243  -0.929  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.259   1.702  -0.229  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.458   2.907   1.028  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.206   3.934  -0.250  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.333   2.115  -0.357  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.543  -5.477   0.612  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.012  -6.108   1.183  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.714  -4.559   1.887  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   41                                                       
CONECT   13   11   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   42   43   44                                             
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   15                                                  
CONECT   26   25                                                            
CONECT   27   13   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   45   46   47                                             
CONECT   32   29   33   10                                                  
CONECT   33   32                                                            
CONECT   34    8   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37    3                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41   12                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   31                                                            
CONECT   46   31                                                            
CONECT   47   31                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    7.7145    1.9944    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.7217    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.5442    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209    0.0651   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3117   -2.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.1172   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.6629   -3.0766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.1603   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -0.0624   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -0.9024   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.3187    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    1.0769    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -1.0440    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.4957    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    0.3051    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -0.0707   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.6697   -0.9647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923    0.7974   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    0.2686   -1.9262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4409    2.0694   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365    2.9263   -0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    2.9696   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    2.4461    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907    4.0938    1.2800 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    1.6187    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    2.2323    2.3922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.4402    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -3.4772    1.2479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -3.0638   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -4.4490   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -5.1446    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -2.2747   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -3.1269   -1.1997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.6387    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.0134    1.8737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.8239    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233    1.4447    2.5780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    1.9681    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    2.6974    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    2.2432   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    1.7021   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576    2.9066    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2055    3.9339   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3330    2.1148   -0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -5.4773    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -6.1083    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -4.5592    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 13 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36  3  1  0
 32 10  1  0
 25 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 12 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 31 45  1  0
 31 46  1  0
 31 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₀Cl₁₀O₆

Average Mass

712.8100 Da

Monoisotopic Mass

707.73626 Da

IUPAC Name

3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol

Traditional Name

3,5-dichloro-4-methoxy-2,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(Cl)=C(OC2=C(O)C(OC3=C(Cl)C(Cl)=C(OC)C(Cl)=C3Cl)=C(Cl)C(OC)=C2Cl)C(Cl)=C1Cl

InChI Identifier

InChI=1S/C21H10Cl10O6/c1-33-15-4(22)8(26)18(9(27)5(15)23)36-20-12(30)17(35-3)13(31)21(14(20)32)37-19-10(28)6(24)16(34-2)7(25)11(19)29/h32H,1-3H3

InChI Key

DBFCBVBEEPJOAX-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
Phellinus ribis	NPAtlas	18667308
Phylloporia ribis	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Methoxyphenol
4-alkoxyphenol
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
1,3-dichlorobenzene
3-halophenol
3-chlorophenol
Chlorobenzene
Phenol
Halobenzene
Alkyl aryl ether
Aryl halide
Aryl chloride
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organochloride
Organohalogen 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	8.73	ALOGPS
logP	10.24	ChemAxon
logS	-8.6	ALOGPS
pKa (Strongest Acidic)	6.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.96 m³·mol⁻¹	ChemAxon
Polarizability	60.56 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

NPA010648

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24706169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44587461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chlorophellin A3 (NP0007902)

MOL for NP0007902 (Chlorophellin A3)

3D MOL for NP0007902 (Chlorophellin A3)

3D SDF for NP0007902 (Chlorophellin A3)

3D-SDF for NP0007902 (Chlorophellin A3)

PDB for NP0007902 (Chlorophellin A3)

3D PDB for NP0007902 (Chlorophellin A3)

SMILES for NP0007902 (Chlorophellin A3)

INCHI for NP0007902 (Chlorophellin A3)

Structure for NP0007902 (Chlorophellin A3)

3D Structure for NP0007902 (Chlorophellin A3)