NP-MRD: Showing NP-Card for Kynapcin-12 (NP0003444)

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Record Information

Version

1.0

Created at

2020-12-09 00:41:46 UTC

Updated at

2021-07-15 16:46:25 UTC

NP-MRD ID

NP0003444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kynapcin-12

Provided By

NPAtlas

Description

Kynapcin-12 is found in Polyozellus multiplex and Pseudomerulius curtisii. It was first documented in 2000 (PMID: 10994814). Based on a literature review very few articles have been published on 6-(acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate (PMID: 19450986) (PMID: 27511641) (PMID: 24948566).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117473D          

 48 50  0  0  0  0            999 V2000
    2.9452   -3.4594    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -2.3508    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5375    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.1812    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5381   -1.3157    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.5371    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.3171   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  5  1  0  0  0  0
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 30 48  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
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    2.0285   -2.3508    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5375    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.1812    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117473D          

 48 50  0  0  0  0            999 V2000
    2.9452   -3.4594    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23  5  1  0  0  0  0
 30 24  1  0  0  0  0
 15  9  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  7 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 22 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(OC(=O)C([H])([H])[H])=C(C(O[H])=C1OC(=O)C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3

> <INCHI_KEY>
WOUMFZZOFGTIFS-UHFFFAOYSA-N

> <FORMULA>
C22H18O8

> <MOLECULAR_WEIGHT>
410.378

> <EXACT_MASS>
410.10016754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33616729688546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.567957202

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.68112234973317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.130043350697665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.436700195891395

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
106.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.9452   -3.4594    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -2.3508    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5375    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.1812    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.1733    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.3157    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.5371    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.3171   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.4826   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.2931    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.4678    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767   -0.8366   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556   -0.9937   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -1.0221   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.8474   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.8958   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.9059   -1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    2.8304   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    3.9160   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    2.7443    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.0472   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.2665   -1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.0275   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    0.2451   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.5778    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.8069    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.6907   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    0.9149   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.3601   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.1448   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -3.1266    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -4.3239    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -3.7356    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.2920    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.0096    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -0.3158    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -0.2189   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -1.3047   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -1.0018   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    4.5552   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    4.5888    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    3.5106   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    2.3799   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.6776    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.0677    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    0.8420   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.2656   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -0.1169   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23  5  1  0
 30 24  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  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       2.945  -3.459   2.301  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.029  -2.351   1.865  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.545  -1.538   2.690  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.680  -2.181   0.535  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.843  -1.173   0.095  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.538  -1.316   0.066  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.044  -2.537   0.509  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.372  -0.317  -0.373  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.817  -0.483  -0.398  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.617  -0.293   0.713  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.995  -0.468   0.629  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.577  -0.837  -0.584  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.956  -0.994  -0.597  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.771  -1.022  -1.680  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.411  -0.847  -1.588  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.864   0.896  -0.812  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.705   1.906  -1.256  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.169   2.830  -0.354  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.060   3.916  -0.779  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.825   2.744   0.848  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.503   1.047  -0.787  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.042   2.267  -1.227  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.356   0.028  -0.340  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.796   0.245  -0.343  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.405   0.578   0.850  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.781   0.807   0.913  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.509   0.691  -0.252  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.880   0.915  -0.213  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.928   0.360  -1.456  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.564   0.145  -1.455  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.966  -3.127   2.094  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.698  -4.324   1.653  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.768  -3.736   3.359  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.472  -3.292   0.836  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.188  -0.010   1.646  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.605  -0.316   1.510  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.572  -0.219  -0.813  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.219  -1.305  -2.606  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.814  -1.002  -2.469  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.549   4.555  -1.548  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.381   4.589   0.041  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.967   3.511  -1.291  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.068   2.380  -1.210  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.860   0.678   1.775  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.295   1.068   1.823  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.450   0.842  -1.039  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.502   0.266  -2.390  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.076  -0.117  -2.388  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   34                                                       
CONECT    8    6    9   16                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   37                                                       
CONECT   14   12   15   38                                                  
CONECT   15   14    9   39                                                  
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   40   41   42                                             
CONECT   20   18                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21   43                                                       
CONECT   23   21   24    5                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   46                                                       
CONECT   29   27   30   47                                                  
CONECT   30   29   24   48                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   22                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    2.9452   -3.4594    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -2.3508    1.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5375    2.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.1812    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -1.1733    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.3157    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.5371    0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.3171   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -0.4826   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.2931    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.4678    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767   -0.8366   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556   -0.9937   -0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -1.0221   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.8474   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.8958   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.9059   -1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    2.8304   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    3.9160   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    2.7443    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.0472   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.2665   -1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.0275   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    0.2451   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.5778    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.8069    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.6907   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    0.9149   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.3601   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.1448   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -3.1266    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -4.3239    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -3.7356    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.2920    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.0096    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -0.3158    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725   -0.2189   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -1.3047   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -1.0018   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    4.5552   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    4.5888    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    3.5106   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    2.3799   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.6776    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.0677    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501    0.8420   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.2656   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -0.1169   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23  5  1  0
 30 24  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetic acid	Generator
Kynapcin 12	MeSH

Chemical Formula

C₂₂H₁₈O₈

Average Mass

410.3780 Da

Monoisotopic Mass

410.10017 Da

IUPAC Name

6-(acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

Traditional Name

6-(acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(O)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3

InChI Key

WOUMFZZOFGTIFS-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
Polyozellus multiplex	NPAtlas	10994814
Pseudomerulius curtisii	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Biphenyl
Phenol ester
Phenoxy compound
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	3.7	ALOGPS
logP	4.57	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.52 m³·mol⁻¹	ChemAxon
Polarizability	41.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021254

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015624

Chemspider ID

9916987

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11742283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee HJ, Rhee IK, Lee KB, Yoo ID, Song KS: Kynapcin-12, a new p-terphenyl derivative from Polyozellus multiplex, inhibits prolyl endopeptidase. J Antibiot (Tokyo). 2000 Jul;53(7):714-9. doi: 10.7164/antibiotics.53.714. [PubMed:10994814 ]
Lee IK, Jung JY, Kim YS, Rhee MH, Yun BS: p-Terphenyls from the fruiting bodies of Paxillus curtisii and their antioxidant properties. Bioorg Med Chem. 2009 Jul 1;17(13):4674-80. doi: 10.1016/j.bmc.2009.04.064. Epub 2009 May 3. [PubMed:19450986 ]
Chon SH, Yang EJ, Lee T, Song KS: beta-Secretase (BACE1) inhibitory and neuroprotective effects of p-terphenyls from Polyozellus multiplex. Food Funct. 2016 Sep 14;7(9):3834-42. doi: 10.1039/c6fo00538a. Epub 2016 Aug 11. [PubMed:27511641 ]
Takahashi S, Yoshida A, Uesugi S, Hongo Y, Kimura K, Matsuoka K, Koshino H: Structural revision of kynapcin-12 by total synthesis, and inhibitory activities against prolyl oligopeptidase and cancer cells. Bioorg Med Chem Lett. 2014 Aug 1;24(15):3373-6. doi: 10.1016/j.bmcl.2014.05.091. Epub 2014 Jun 4. [PubMed:24948566 ]

Showing NP-Card for Kynapcin-12 (NP0003444)

MOL for NP0003444 (Kynapcin-12)

3D MOL for NP0003444 (Kynapcin-12)

3D SDF for NP0003444 (Kynapcin-12)

3D-SDF for NP0003444 (Kynapcin-12)

PDB for NP0003444 (Kynapcin-12)

3D PDB for NP0003444 (Kynapcin-12)

SMILES for NP0003444 (Kynapcin-12)

INCHI for NP0003444 (Kynapcin-12)

Structure for NP0003444 (Kynapcin-12)

3D Structure for NP0003444 (Kynapcin-12)