NP-MRD: Showing NP-Card for Yuccalechin A (NP0331447)

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Record Information

Version

1.0

Created at

2023-01-14 16:20:50 UTC

Updated at

2023-01-14 16:21:55 UTC

NP-MRD ID

NP0331447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yuccalechin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301142317202D          

 40 46  0  0  1  0            999 V2000
   -0.1247    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7179    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
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 18 17  1  1  0  0  0
  8 18  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 21 39  1  0  0  0  0
 19 40  2  0  0  0  0
M  END


  Mrv1652301142317202D          

 40 46  0  0  1  0            999 V2000
   -0.1247    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7179    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.6644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6764    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9490    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6849    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4557    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    4.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 18 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 21 39  1  0  0  0  0
 19 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C1=C(OC(=O)[C@@]11[C@@H](OC3=CC(O)=CC(O)=C13)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28+,30-/m1/s1

> <INCHI_KEY>
RNDNBGULZNCSNB-JDEUKJACSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.233   5.555   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.636   5.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011   6.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.299   5.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.549   3.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.837   2.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.212   3.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.500   2.778   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.940   3.324   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.904   2.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.442   2.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.136   0.662   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.748   0.339   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.292  -0.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.754  -0.539   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.012  -2.239   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.237   0.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.574   1.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.863   0.396   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.458  -1.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.920  -1.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.374   0.276   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.854   0.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.880  -0.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.360  -0.423   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.186   1.017   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.771   0.688   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.788   2.210   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.242   3.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.279   3.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.825   5.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.851   6.530   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.240   8.142   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.669   6.283   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.216   4.843   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.308   1.963   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.426  -2.110   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.501  -3.419   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.946  -2.357   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.666   0.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    4    8                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17    8   19   22                                             
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   28   23                                                       
CONECT   37   24   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   21                                                       
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

Mrv1652301142317202D

40 46  0  0  1  0            999 V2000
   -0.1247    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7179    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.6644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6764    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -0.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9490    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1294    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    4.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    2.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 18 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 21 39  1  0  0  0  0
 19 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C1=C(OC(=O)[C@@]11[C@@H](OC3=CC(O)=CC(O)=C13)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28+,30-/m1/s1

> <INCHI_KEY>
RNDNBGULZNCSNB-JDEUKJACSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₀

Average Mass

542.4960 Da

Monoisotopic Mass

542.12130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C1=C(OC(=O)[C@@]11[C@@H](OC3=CC(O)=CC(O)=C13)C1=CC=C(O)C=C1)C=C2O

InChI Identifier

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28+,30-/m1/s1

InChI Key

RNDNBGULZNCSNB-JDEUKJACSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	Lpecio	2023-01-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	Lpecio	2023-01-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	Lpecio	2023-01-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	Lpecio	2023-01-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	Lpecio	2023-01-14	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	Lpecio	2023-01-14	View Spectrum

Species

Species of Origin

Not Available

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Yuccalechin A (NP0331447)

MOL for NP0331447 (Yuccalechin A)

3D MOL for NP0331447 (Yuccalechin A)

3D SDF for NP0331447 (Yuccalechin A)

3D-SDF for NP0331447 (Yuccalechin A)

PDB for NP0331447 (Yuccalechin A)

3D PDB for NP0331447 (Yuccalechin A)

SMILES for NP0331447 (Yuccalechin A)

INCHI for NP0331447 (Yuccalechin A)

Structure for NP0331447 (Yuccalechin A)

3D Structure for NP0331447 (Yuccalechin A)