NP-MRD: Showing NP-Card for Gliocladinin A (NP0007267)

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Record Information

Version

2.0

Created at

2020-12-09 04:06:35 UTC

Updated at

2021-07-15 16:57:07 UTC

NP-MRD ID

NP0007267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gliocladinin A

Provided By

NPAtlas

Description

(5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Gliocladinin A is found in Gliocladium sp. Based on a literature review very few articles have been published on (5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118393D          

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M  END

     RDKit          3D

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  Mrv1652306242118393D          

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  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27  3  1  0  0  0  0
 12  5  1  0  0  0  0
 26 19  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 15 38  1  1  0  0  0
 16 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)C(C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])=C(OC([H])([H])[H])C([H])([H])[C@]1(O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-25-15-8-4-13(5-9-15)18-17(27-3)12-21(24,20(23)19(18)22)14-6-10-16(26-2)11-7-14/h4-11,20,23-24H,12H2,1-3H3/t20-,21-/m0/s1

> <INCHI_KEY>
GZSCQNISHIIIPB-SFTDATJTSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.401

> <EXACT_MASS>
370.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4948990693382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.7543143460000006

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.689774025907393

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.049146469126445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7552503619802513

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
100.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.5322   -1.3047    2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8537    1.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -1.1055    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.2438   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    0.0039   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.3194   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    1.6469   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.6443   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    1.0167   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120    0.0670    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6572    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.9621   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.5368   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.9585   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.7409   -0.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3999    1.4744   -1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.5780   -0.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4559   -1.3631   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.3281   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.2528   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.5590   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.2823    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    0.5589    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645    1.1572   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.3041    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.6060    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.3416    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.1848    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -1.9984    3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.3033    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    2.0801   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    2.6779   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8737    0.5948    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5891   -0.6006    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0552   -0.5123   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -1.4505    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.9852    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    1.3335    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    2.4207   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -2.1749   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.4886   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    1.0232   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    1.7173   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515    1.9406    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    0.4546   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.5441    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.0689    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.0436    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -2.4357    0.2529 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 17 27  1  0
 27  3  1  0
 12  5  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  1
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  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      -1.532  -1.305   2.721  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.448  -1.854   1.404  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.747  -1.105   0.470  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.409  -0.244  -0.273  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.841   0.004  -0.200  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.330   1.319  -0.310  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.638   1.647  -0.258  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.565   0.644  -0.089  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.887   1.017  -0.042  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.912   0.067   0.127  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.155  -0.657   0.023  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.801  -0.962  -0.032  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.632   0.537  -1.265  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.192   0.959  -2.276  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.812   0.741  -0.922  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.400   1.474  -1.962  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.432  -0.578  -0.650  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.456  -1.363  -1.829  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.858  -0.328  -0.299  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.675   0.253  -1.237  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.005   0.559  -1.010  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.572   0.282   0.198  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.878   0.559   0.504  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.765   1.157  -0.368  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.775  -0.304   1.158  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.435  -0.606   0.916  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.712  -1.342   0.392  0.00  0.00           C+0
HETATM   28  H   UNK     0      -0.483  -1.185   3.096  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.064  -1.998   3.390  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.999  -0.303   2.711  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.569   2.080  -0.441  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.964   2.678  -0.344  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.874   0.595   0.340  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.589  -0.601   0.958  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.055  -0.512  -0.810  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.898  -1.450   0.157  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.525  -1.985   0.065  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.849   1.333   0.028  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.371   2.421  -1.697  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.016  -2.175  -1.601  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.316   0.489  -2.247  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.574   1.023  -1.823  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.289   1.717  -1.192  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.351   1.941   0.238  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.550   0.455  -0.758  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.179  -0.544   2.132  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.881  -1.069   1.698  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.062  -1.044   1.438  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.898  -2.436   0.253  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   33   34   35                                             
CONECT   11    8   12   36                                                  
CONECT   12   11    5   37                                                  
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   38                                             
CONECT   16   15   39                                                       
CONECT   17   15   18   19   27                                             
CONECT   18   17   40                                                       
CONECT   19   17   20   26                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   43   44   45                                             
CONECT   25   22   26   46                                                  
CONECT   26   25   19   47                                                  
CONECT   27   17    3   48   49                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -1.5322   -1.3047    2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.8537    1.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -1.1055    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.2438   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    0.0039   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.3194   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    1.6469   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.6443   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    1.0167   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120    0.0670    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551   -0.6572    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.9621   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.5368   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    0.9585   -2.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.7409   -0.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3999    1.4744   -1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.5780   -0.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4559   -1.3631   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.3281   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.2528   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.5590   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.2823    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    0.5589    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645    1.1572   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.3041    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.6060    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.3416    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.1848    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -1.9984    3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.3033    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    2.0801   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    2.6779   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8737    0.5948    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5891   -0.6006    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0552   -0.5123   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -1.4505    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.9852    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    1.3335    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    2.4207   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -2.1749   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.4886   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    1.0232   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    1.7173   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515    1.9406    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    0.4546   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.5441    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -1.0689    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622   -1.0436    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -2.4357    0.2529 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 17 27  1  0
 27  3  1  0
 12  5  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  1
 16 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₆

Average Mass

370.4010 Da

Monoisotopic Mass

370.14164 Da

IUPAC Name

(5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one

Traditional Name

(5S,6R)-5,6-dihydroxy-3-methoxy-2,5-bis(4-methoxyphenyl)cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(C[C@@](O)([C@@H](O)C1=O)C1=CC=C(OC)C=C1)OC

InChI Identifier

InChI=1S/C21H22O6/c1-25-15-8-4-13(5-9-15)18-17(27-3)12-21(24,20(23)19(18)22)14-6-10-16(26-2)11-7-14/h4-11,20,23-24H,12H2,1-3H3/t20-,21-/m0/s1

InChI Key

GZSCQNISHIIIPB-SFTDATJTSA-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
Gliocladium sp.	NPAtlas	17854154

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Cyclohexenone
Monocyclic benzene moiety
Vinylogous ester
Tertiary alcohol
1,2-diol
Ketone
Secondary alcohol
Cyclic ketone
Ether
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
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	2.06	ALOGPS
logP	1.75	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.83 m³·mol⁻¹	ChemAxon
Polarizability	39.49 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	No	ChemAxon

External Links

NPAtlas ID

NPA012138

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23310960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23642504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Gliocladinin A (NP0007267)

MOL for NP0007267 (Gliocladinin A)

3D MOL for NP0007267 (Gliocladinin A)

3D SDF for NP0007267 (Gliocladinin A)

3D-SDF for NP0007267 (Gliocladinin A)

PDB for NP0007267 (Gliocladinin A)

3D PDB for NP0007267 (Gliocladinin A)

SMILES for NP0007267 (Gliocladinin A)

INCHI for NP0007267 (Gliocladinin A)

Structure for NP0007267 (Gliocladinin A)

3D Structure for NP0007267 (Gliocladinin A)