NP-MRD: Showing NP-Card for (2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0213989)

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Record Information

Version

2.0

Created at

2022-09-05 13:09:14 UTC

Updated at

2022-09-05 13:09:14 UTC

NP-MRD ID

NP0213989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Plectocephalus americanus. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215092D          

 50 54  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 17 65  1  0
 20 66  1  6
 22 67  1  6
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  6
 31 74  1  0
 32 75  1  0
 34 76  1  0
 35 77  1  0
 37 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  1
 42 82  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 50 88  1  0
 50 89  1  0
 50 90  1  0
M  END


  Mrv1652309052215092D          

 50 54  0  0  1  0            999 V2000
    5.1080   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -6.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -6.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -7.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -7.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -7.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -7.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -8.7241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9176   -9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -9.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -9.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527  -10.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -9.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7981   -8.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -9.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565  -10.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566  -10.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412  -10.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543  -11.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828  -11.9692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6982  -12.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266  -13.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2580  -13.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295  -14.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397  -13.5831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9682  -14.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244  -13.3282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5375  -13.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659  -14.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813  -14.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790  -15.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075  -16.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206  -16.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491  -17.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622  -17.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468  -17.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599  -18.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183  -16.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029  -16.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052  -16.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959  -12.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8805  -12.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -9.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -9.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -8.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -9.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -6.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -5.0116    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 27 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  1  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 15 46  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@H]3O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O14/c1-44-26-9-5-20(15-28(26)45-2)12-22-18-47-35(43)23(22)13-21-6-10-27(29(16-21)46-3)48-36-33(42)34(32(41)30(17-37)49-36)50-31(40)11-7-19-4-8-24(38)25(39)14-19/h4-11,14-16,22-23,30,32-34,36-39,41-42H,12-13,17-18H2,1-3H3/b11-7+/t22-,23+,30+,32+,33+,34-,36+/m0/s1

> <INCHI_KEY>
OHQVJZXZOCBRIJ-JBXXTIRESA-N

> <FORMULA>
C36H40O14

> <MOLECULAR_WEIGHT>
696.702

> <EXACT_MASS>
696.241805968

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12195142641292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
3.5963685483333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.088946162964405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208203381283969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811118352363746

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
175.79059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.535 -10.125   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.535 -11.665   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.201 -12.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.201 -13.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.868 -14.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.534 -13.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.200 -14.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.200 -16.285   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.446 -17.190   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.970 -18.655   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.430 -18.655   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.525 -19.901   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.954 -17.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.490 -16.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.345 -17.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.665 -19.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.479 -20.282   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.944 -19.806   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.088 -20.836   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.768 -22.342   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.303 -22.818   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.983 -24.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.482 -24.801   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.802 -26.307   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.128 -25.355   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.807 -26.862   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.592 -24.879   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.737 -25.910   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.416 -27.416   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.952 -27.892   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.561 -28.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.241 -29.953   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.385 -30.983   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.065 -32.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.209 -33.520   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.674 -33.044   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.818 -34.075   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.994 -31.538   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.459 -31.062   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.850 -30.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.912 -23.373   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.377 -22.897   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.264 -18.299   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.728 -17.823   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.049 -16.317   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.119 -17.269   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.534 -12.435   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.868 -11.665   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.868 -10.125   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.201  -9.355   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   27   20   42                                                  
CONECT   42   41                                                            
CONECT   43   18   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   15                                                       
CONECT   47    6   48                                                       
CONECT   48   47    3   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₀O₁₄

Average Mass

696.7020 Da

Monoisotopic Mass

696.24181 Da

IUPAC Name

(2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5R,6R)-2-(4-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@H]3O)C(OC)=C2)C=C1OC

InChI Identifier

InChI=1S/C36H40O14/c1-44-26-9-5-20(15-28(26)45-2)12-22-18-47-35(43)23(22)13-21-6-10-27(29(16-21)46-3)48-36-33(42)34(32(41)30(17-37)49-36)50-31(40)11-7-19-4-8-24(38)25(39)14-19/h4-11,14-16,22-23,30,32-34,36-39,41-42H,12-13,17-18H2,1-3H3/b11-7+/t22-,23+,30+,32+,33+,34-,36+/m0/s1

InChI Key

OHQVJZXZOCBRIJ-JBXXTIRESA-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
Plectocephalus americanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutyrolactone
9,9p-epoxylignan
Lignan lactone
Furanoid lignan
Tetrahydrofuran lignan
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Alkyl glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Anisole
Styrene
Catechol
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Monosaccharide
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.6	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.79 m³·mol⁻¹	ChemAxon
Polarizability	70.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163193349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0213989)

MOL for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0213989 ((2s,3r,4s,5r,6r)-2-(4-{[(3r,4r)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-methoxyphenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)