NP-MRD: Showing NP-Card for marlignan M (NP0043228)

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Record Information

Version

2.0

Created at

2021-06-21 00:41:30 UTC

Updated at

2021-06-30 00:18:47 UTC

NP-MRD ID

NP0043228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

marlignan M

Provided By

JEOL Database JEOL Logo

Description

Marlignan M belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. marlignan M is found in Schisandra wilsoniana. It was first documented in 2021 (PMID: 34130340). Based on a literature review very few articles have been published on Marlignan M (PMID: 34130255) (PMID: 34130269) (PMID: 34130315) (PMID: 34130237).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102413D          

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 13 24  1  0  0  0  0
  5 29  1  0  0  0  0
 12  6  1  0  0  0  0
 21 22  1  0  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
 29 27  1  0  0  0  0
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 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 15 18  2  0  0  0  0
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  6  7  2  0  0  0  0
 15 16  1  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
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 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-11-8-13-9-16(27-4)21(28-5)23(30-7)17(13)18-14(19(24)12(11)2)10-15(26-3)20(25)22(18)29-6/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19+/m0/s1

> <INCHI_KEY>
ZDZSZGNUOYULAW-SYTFOFBDSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.486

> <EXACT_MASS>
418.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.045500674538346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,9S,10S)-3,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,8-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.4019845896666654

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.343170692971636

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119653363958527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1269553450245997

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
113.509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10S)-3,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 20 44  1  0
 20 45  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.468   2.128  -2.466  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.108   2.160  -2.885  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.249   1.290  -2.262  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.581   0.402  -1.242  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.608  -0.447  -0.661  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.271  -0.394  -1.118  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.057   0.516  -2.152  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.383   0.618  -2.511  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.594   0.418  -3.908  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.925   1.347  -2.704  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.601   2.264  -3.674  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.775  -1.255  -0.524  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.218  -1.062   0.804  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.278  -1.851   1.308  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.888  -2.842   0.535  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.918  -3.643   0.951  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.382  -3.478   2.283  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.427  -3.050  -0.769  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.999  -4.037  -1.540  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.040  -3.473  -2.337  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.358  -2.298  -1.278  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.895  -2.536  -2.555  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.083  -3.710  -2.579  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.581  -0.042   1.732  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.620  -0.541   2.581  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.317  -1.860   3.307  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.997  -0.544   1.839  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.132  -0.976   2.784  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.013  -1.340   0.505  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.322  -1.855   0.229  0.00  0.00           O+0
HETATM   31  H   UNK     0      -5.018   2.861  -3.063  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.563   2.418  -1.414  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.914   1.145  -2.649  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.594   0.358  -0.852  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.833  -0.221  -4.371  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.650   1.382  -4.421  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.562  -0.078  -4.028  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.432   2.741  -3.860  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.612  -1.666   2.325  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.589  -3.690   3.007  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.186  -4.202   2.450  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.800  -2.478   2.434  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.647  -2.734  -3.044  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.823  -3.026  -1.715  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.492  -4.284  -2.916  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.665  -3.704  -1.777  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.450  -3.724  -3.534  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.693  -4.616  -2.523  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.303   0.863   1.179  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.361   0.306   2.426  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.729   0.211   3.377  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.305  -2.713   2.622  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.061  -2.067   4.082  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.651  -1.810   3.816  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.211   0.510   1.610  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.115  -2.055   2.971  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.060  -0.458   3.746  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.109  -0.724   2.358  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.378  -2.228   0.575  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.269  -2.286  -0.642  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   10    2    4                                                  
CONECT    4    3    5   34                                                  
CONECT    5   29    4    6                                                  
CONECT    6   12    7    5                                                  
CONECT    7    8    6   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   35   36   37                                             
CONECT   10    7    3   11                                                  
CONECT   11   10   38                                                       
CONECT   12    6   21   13                                                  
CONECT   13   24   12   14                                                  
CONECT   14   15   13   39                                                  
CONECT   15   14   18   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   40   41   42                                             
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   43   44   45                                             
CONECT   21   22   12   18                                                  
CONECT   22   21   23                                                       
CONECT   23   22   46   47   48                                             
CONECT   24   13   25   49   50                                             
CONECT   25   24   27   26   51                                             
CONECT   26   25   52   53   54                                             
CONECT   27   29   25   28   55                                             
CONECT   28   27   56   57   58                                             
CONECT   29    5   27   30   59                                             
CONECT   30   29   60                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -4.4676    2.1278   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.1605   -2.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    1.2895   -2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.4017   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.4472   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.3938   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    0.5159   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8952   -2.5364   -2.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.7098   -2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -0.0421    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5412    2.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -1.8602    3.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.5443    1.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1321   -0.9763    2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132   -1.3403    0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3222   -1.8548    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    2.8605   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    2.4175   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    1.1450   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.3577   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.2213   -4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    1.3819   -4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -0.0781   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    2.7414   -3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.6658    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -3.6904    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -4.2019    2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -2.4775    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -2.7340   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -3.0257   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -4.2842   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -3.7039   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -3.7244   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -4.6163   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    0.8629    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    0.3057    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.2114    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -2.7135    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -2.0667    4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.8095    3.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.5103    1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.0549    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -0.4577    3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -0.7243    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.2278    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -2.2861   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 24  1  0
  5 29  1  0
 12  6  1  0
 21 22  1  0
  8  7  1  0
 24 25  1  0
 29 27  1  0
 27 25  1  0
 14 15  1  0
 25 26  1  0
 15 18  2  0
 27 28  1  0
  6  7  2  0
 15 16  1  0
 12 21  2  0
 18 19  1  0
  7 10  1  0
 22 23  1  0
 12 13  1  0
  8  9  1  0
 10  3  2  0
 10 11  1  0
 18 21  1  0
  3  2  1  0
  3  4  1  0
  2  1  1  0
 13 14  2  0
 16 17  1  0
  4  5  2  0
 19 20  1  0
  5  6  1  0
 29 30  1  0
 14 39  1  0
  4 34  1  0
 24 49  1  0
 24 50  1  0
 29 59  1  1
 27 55  1  6
 25 51  1  1
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 30 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₇

Average Mass

418.4860 Da

Monoisotopic Mass

418.19915 Da

IUPAC Name

(8R,9S,10S)-3,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,8-diol

Traditional Name

(8R,9S,10S)-3,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-4,8-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H]

InChI Identifier

InChI=1S/C23H30O7/c1-11-8-13-9-16(27-4)21(28-5)23(30-7)17(13)18-14(19(24)12(11)2)10-15(26-3)20(25)22(18)29-6/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19+/m0/s1

InChI Key

ZDZSZGNUOYULAW-SYTFOFBDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schisandra wilsoniana	JEOL database	Yang, G, -Y., et al, J. Nat. Prod. 76, 250 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Secondary alcohol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.97	ALOGPS
logP	3.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.51 m³·mol⁻¹	ChemAxon
Polarizability	45.05 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71576922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Favaloro EJ, Henry BM, Lippi G: COVID-19 and Antiphospholipid Antibodies: Time for a Reality Check? Semin Thromb Hemost. 2021 Jun 15. doi: 10.1055/s-0041-1728832. [PubMed:34130340 ]
Saraf TS, Felsing DE, Armstrong JL, Booth RG, Canal CE: Evaluation of lorcaserin as an anticonvulsant in juvenile Fmr1 knockout mice. Epilepsy Res. 2021 Sep;175:106677. doi: 10.1016/j.eplepsyres.2021.106677. Epub 2021 May 27. [PubMed:34130255 ]
Huang S, Wu Y, Fu J, Xin P, Zhang Q, Jin Z, Zhang J, Hu Z, Chen Z: Hierarchical CoFe LDH/MOF nanorods array with strong coupling effect grown on carbon cloth enables efficient oxidation of water and urea. Nanotechnology. 2021 Jul 2;32(38). doi: 10.1088/1361-6528/ac0b65. [PubMed:34130269 ]
Hekimian G, Masi P, Lejeune M, Lebreton G, Chommeloux J, Desnos C, Pineton De Chambrun M, Martin-Toutain I, Nieszkowska A, Brechot N, Schmidt M, Leprince P, Luyt CE, Combes A, Frere C: Extracorporeal Membrane Oxygenation Induces Early Alterations in Coagulation and Fibrinolysis Profiles in COVID-19 Patients with Acute Respiratory Distress Syndrome. Thromb Haemost. 2021 Aug;121(8):1031-1042. doi: 10.1055/a-1529-2257. Epub 2021 Jun 15. [PubMed:34130315 ]
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Showing NP-Card for marlignan M (NP0043228)

MOL for NP0043228 (marlignan M)

3D MOL for NP0043228 (marlignan M)

3D SDF for NP0043228 (marlignan M)

3D-SDF for NP0043228 (marlignan M)

PDB for NP0043228 (marlignan M)

3D PDB for NP0043228 (marlignan M)

SMILES for NP0043228 (marlignan M)

INCHI for NP0043228 (marlignan M)

Structure for NP0043228 (marlignan M)

3D Structure for NP0043228 (marlignan M)