NP-MRD: Showing NP-Card for Vialinin C (NP0012663)

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Record Information

Version

2.0

Created at

2021-01-05 21:59:29 UTC

Updated at

2021-07-15 17:12:23 UTC

NP-MRD ID

NP0012663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vialinin C

Provided By

NPAtlas

Description

Vialinin C is found in Thelephora vialis. Vialinin C was first documented in 2014 (PMID: 24679673). Based on a literature review very few articles have been published on Vialinin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117103D          

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    4.9690    2.6425   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.7405   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    4.8539   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    3.6736    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    2.5684    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -0.9663    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.0187    5.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -2.9003    5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -3.2250    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -3.1678    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  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
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  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 15 16  1  0  0  0  0
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 28 30  1  0  0  0  0
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 39 60  1  0  0  0  0
 41 61  1  0  0  0  0
 42 62  1  0  0  0  0
 43 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC1=C(OC(=O)C2=C([H])C([H])=C(O[H])C([H])=C2[H])C(=C(O[H])C2=C1C1=C([H])C(O[H])=C(O[H])C([H])=C1O2)C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H20O11/c33-18-7-1-15(2-8-18)25-27(38)28-26(21-13-22(36)23(37)14-24(21)41-28)30(43-32(40)17-5-11-20(35)12-6-17)29(25)42-31(39)16-3-9-19(34)10-4-16/h1-14,33-38H

> <INCHI_KEY>
AHCMVVTZHBUTHV-UHFFFAOYSA-N

> <FORMULA>
C32H20O11

> <MOLECULAR_WEIGHT>
580.501

> <EXACT_MASS>
580.100561464

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
58.642682359388786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,11,12-trihydroxy-4-(4-hydroxybenzoyloxy)-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
6.299951354333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.16682070330441

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.428967914961029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9551289304989425

> <JCHEM_POLAR_SURFACE_AREA>
187.11999999999998

> <JCHEM_REFRACTIVITY>
151.85419999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,11,12-trihydroxy-4-(4-hydroxybenzoyloxy)-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 68  0  0  0  0  0  0  0  0999 V2000
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    4.1470    1.5385   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  5 13  2  0
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 33 35  1  0
 35 36  2  0
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 42 43  2  0
 26  4  2  0
 36 30  1  0
 43 37  1  0
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 25 15  2  0
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 42 62  1  0
 43 63  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  O   UNK     0       2.452  -0.645  -1.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.260   0.321  -0.211  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.212   0.190   0.681  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.419  -0.930   0.710  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.694  -2.062   1.429  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.927  -2.078   2.221  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.000  -1.472   3.462  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.176  -1.501   4.183  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.313  -2.124   3.712  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.502  -2.140   4.468  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.247  -2.730   2.478  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.074  -2.699   1.760  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.123  -3.170   1.437  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.211  -4.287   2.187  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.285  -3.176   0.695  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.252  -4.033   0.486  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.159  -3.533  -0.336  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.343  -4.031  -0.858  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.136  -3.301  -1.717  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.337  -3.816  -2.241  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.766  -2.029  -2.091  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.553  -1.285  -2.953  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.575  -1.527  -1.566  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.773  -2.253  -0.702  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.582  -2.039  -0.040  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.757  -0.940  -0.039  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.131   0.158  -0.801  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.772   1.250  -0.192  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.972   1.161   1.043  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.179   2.418  -0.971  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.804   3.499  -0.385  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.198   4.613  -1.096  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.968   4.677  -2.458  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.379   5.810  -3.122  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.341   3.600  -3.059  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.954   2.491  -2.328  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.121   1.487  -0.275  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.147   1.539  -1.194  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.969   2.643  -1.258  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.813   3.740  -0.419  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.651   4.854  -0.492  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.778   3.674   0.499  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.949   2.568   0.569  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.125  -0.966   3.875  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.227  -1.019   5.168  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.654  -2.900   5.110  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.133  -3.225   2.091  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.991  -3.168   0.783  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.343  -5.119   2.232  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.680  -5.024  -0.598  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.659  -4.745  -2.003  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.403  -1.706  -3.297  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.282  -0.531  -1.859  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.006   3.497   0.680  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.686   5.438  -0.589  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.291   5.938  -3.544  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.178   3.688  -4.133  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.466   1.659  -2.812  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.287   0.679  -1.866  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.761   2.663  -1.980  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.504   4.928   0.048  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.615   4.519   1.186  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.123   2.504   1.294  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   46                                                       
CONECT   11    9   12   47                                                  
CONECT   12   11    6   48                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13   49                                                       
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   50                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   51                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   52                                                       
CONECT   23   21   24   53                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24   26   15                                                  
CONECT   26   25   27    4                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31   33   55                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   56                                                       
CONECT   35   33   36   57                                                  
CONECT   36   35   30   58                                                  
CONECT   37    2   38   43                                                  
CONECT   38   37   39   59                                                  
CONECT   39   38   40   60                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   61                                                       
CONECT   42   40   43   62                                                  
CONECT   43   42   37   63                                                  
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   41                                                            
CONECT   62   42                                                            
CONECT   63   43                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

RDKit          3D

63 68  0  0  0  0  0  0  0  0999 V2000
    2.4516   -0.6445   -0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    0.3214   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.1902    0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.9300    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.0620    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -2.0778    2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -1.4717    3.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -1.5014    4.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -2.1245    3.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -2.1403    4.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.7296    2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -2.6989    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -3.1703    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -4.2875    2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -3.1756    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -4.0333    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -3.5326   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426   -4.0309   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357   -3.3014   -1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371   -3.8163   -2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.0289   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -1.2850   -2.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -1.5269   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.2531   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -2.0393   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.9395   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.1575   -0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.2496   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.1615    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    2.4185   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    3.4987   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    4.6126   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    4.6772   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    5.8096   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    3.6000   -3.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.4915   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    1.4867   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.5385   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    2.6425   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.7405   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    4.8539   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    3.6736    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    2.5684    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -0.9663    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.0187    5.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -2.9003    5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -3.2250    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -3.1678    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -5.1194    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -5.0241   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -4.7452   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.7063   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -0.5311   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    3.4965    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864    5.4376   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    5.9378   -3.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    3.6884   -4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    1.6593   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.6794   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.6628   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    4.9278    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    4.5191    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    2.5041    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 26  4  2  0
 36 30  1  0
 43 37  1  0
 12  6  1  0
 25 15  2  0
 24 17  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 38 59  1  0
 39 60  1  0
 41 61  1  0
 42 62  1  0
 43 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6,11,12-Trihydroxy-3-(4-hydroxybenzoyloxy)-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0,]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₃₂H₂₀O₁₁

Average Mass

580.5010 Da

Monoisotopic Mass

580.10056 Da

IUPAC Name

6,11,12-trihydroxy-4-(4-hydroxybenzoyloxy)-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-3-yl 4-hydroxybenzoate

Traditional Name

6,11,12-trihydroxy-4-(4-hydroxybenzoyloxy)-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-3-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(O)C=C2)C(=C(O)C2=C1C1=CC(O)=C(O)C=C1O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C32H20O11/c33-18-7-1-15(2-8-18)25-27(38)28-26(21-13-22(36)23(37)14-24(21)41-28)30(43-32(40)17-5-11-20(35)12-6-17)29(25)42-31(39)16-3-9-19(34)10-4-16/h1-14,33-38H

InChI Key

AHCMVVTZHBUTHV-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
Thelephora vialis	NPAtlas	24679673

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	4.75	ALOGPS
logP	6.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	151.85 m³·mol⁻¹	ChemAxon
Polarizability	58.64 Å³	ChemAxon
Number of Rings	6	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

NPA016791

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34236769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86279343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ye YQ, Negishi C, Hongo Y, Koshino H, Onose J, Abe N, Takahashi S: Structural elucidation and synthesis of vialinin C, a new inhibitor of TNF-alpha production. Bioorg Med Chem. 2014 Apr 15;22(8):2442-6. doi: 10.1016/j.bmc.2014.02.058. Epub 2014 Mar 6. [PubMed:24679673 ]

Showing NP-Card for Vialinin C (NP0012663)

MOL for NP0012663 (Vialinin C)

3D MOL for NP0012663 (Vialinin C)

3D SDF for NP0012663 (Vialinin C)

3D-SDF for NP0012663 (Vialinin C)

PDB for NP0012663 (Vialinin C)

3D PDB for NP0012663 (Vialinin C)

SMILES for NP0012663 (Vialinin C)

INCHI for NP0012663 (Vialinin C)

Structure for NP0012663 (Vialinin C)

3D Structure for NP0012663 (Vialinin C)