NP-MRD: Showing NP-Card for Gomisin L1 (NP0140808)

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Record Information

Version

2.0

Created at

2022-06-29 21:52:55 UTC

Updated at

2022-06-29 21:52:55 UTC

NP-MRD ID

NP0140808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gomisin L1

Description

(-)-Gomisin L1 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) that 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. Gomisin L1 is found in Schisandra chinensis and Schisandra rubriflora. Gomisin L1 was first documented in 2017 (PMID: 28229391). Based on a literature review very few articles have been published on (-)-Gomisin L1 (PMID: 34440602).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223522D          

 28 31  0  0  1  0            999 V2000
    3.2940    4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9062    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    3.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8889    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    0.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.3462   -3.9018    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065   -2.6720    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -1.8129    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -2.1300    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -1.2824    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.0693   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    0.2993   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    1.5125   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -0.5901   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.2823   -1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.6923   -2.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080    1.0975   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.2302   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    2.5079   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    3.6084   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    3.4090   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    2.1422    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.8369    0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.6255    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    4.6678    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    5.6359    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411    4.9651   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    0.2497   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -1.0137   -0.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2392   -2.1047   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -1.0056    1.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2853   -1.4974    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -1.8683    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -4.5443    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -4.4885    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -3.7362    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -3.0707    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.9331   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.9049   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -1.5926   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.1035   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    2.6203   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    1.9180    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    2.3197    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.6130    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    5.9925    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    6.5111   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.0328   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.7435   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -1.3250   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -2.1749   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -1.9228   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -3.0701   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    0.0179    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -2.5579    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -1.4972    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -0.9420    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -2.9018    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.9413    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9 10  1  0
 10 11  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5 28  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 23  1  0
 23 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 12  2  0
  5  4  2  0
  4  3  1  0
 12  6  1  0
 12 13  1  0
 22 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
  8 33  1  0
 28 53  1  0
 28 54  1  0
 26 49  1  1
 27 50  1  0
 27 51  1  0
 27 52  1  0
 24 45  1  1
 25 46  1  0
 25 47  1  0
 25 48  1  0
 23 43  1  0
 23 44  1  0
 14 37  1  0
 21 41  1  0
 21 42  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
  4 32  1  0
M  END


  Mrv1652306292223522D          

 28 31  0  0  1  0            999 V2000
    3.2940    4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    4.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9062    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    3.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8889    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -0.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    0.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(O)=C2C(C[C@H](C)[C@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1

> <INCHI_KEY>
OGJPBGDUYKEQLA-NWDGAFQWSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       6.149   9.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.955   7.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.292   7.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.697   5.545   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.237   5.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.013   4.222   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.248   2.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.708   2.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.933   4.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.447   3.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.454   2.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.123   1.488   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.786   2.252   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.779   3.792   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.110   4.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.705   6.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.469   7.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.526   8.608   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.456   1.476   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.119   2.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.130  -0.052   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.800  -0.828   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.489   1.123   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.944   1.541   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.720   0.211   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.284   1.745   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.688   2.377   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.520   3.908   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20   19                                                            
CONECT   21   12   22                                                       
CONECT   22   21                                                            
CONECT   23   11                                                            
CONECT   24    8   25                                                       
CONECT   25   24                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    6                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₆

Average Mass

386.4440 Da

Monoisotopic Mass

386.17294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C2C(C[C@H](C)[C@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1

InChI Identifier

InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1

InChI Key

OGJPBGDUYKEQLA-NWDGAFQWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Schisandra chinensis	LOTUS Database	35616633
Schisandra rubriflora	LOTUS Database	35616633

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) that 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
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

4476553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jeong M, Kim HM, Kim HJ, Choi JH, Jang DS: Kudsuphilactone B, a nortriterpenoid isolated from Schisandra chinensis fruit, induces caspase-dependent apoptosis in human ovarian cancer A2780 cells. Arch Pharm Res. 2017 Apr;40(4):500-508. doi: 10.1007/s12272-017-0902-5. Epub 2017 Feb 22. [PubMed:28229391 ]
Ko YH, Jeong M, Jang DS, Choi JH: Gomisin L1, a Lignan Isolated from Schisandra Berries, Induces Apoptosis by Regulating NADPH Oxidase in Human Ovarian Cancer Cells. Life (Basel). 2021 Aug 21;11(8). pii: life11080858. doi: 10.3390/life11080858. [PubMed:34440602 ]

Showing NP-Card for Gomisin L1 (NP0140808)

MOL for NP0140808 (Gomisin L1)

3D MOL for NP0140808 (Gomisin L1)

3D SDF for NP0140808 (Gomisin L1)

3D-SDF for NP0140808 (Gomisin L1)

PDB for NP0140808 (Gomisin L1)

3D PDB for NP0140808 (Gomisin L1)

SMILES for NP0140808 (Gomisin L1)

INCHI for NP0140808 (Gomisin L1)

Structure for NP0140808 (Gomisin L1)

3D Structure for NP0140808 (Gomisin L1)