NP-MRD: Showing NP-Card for (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0280631)

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Record Information

Version

2.0

Created at

2022-09-09 06:32:12 UTC

Updated at

2022-09-09 06:32:12 UTC

NP-MRD ID

NP0280631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Description

Isoamaranthin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid was first documented in 2019 (PMID: 30451369). Based on a literature review very few articles have been published on Isoamaranthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208322D          

 51 55  0  0  1  0            999 V2000
   -2.3020    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1190    3.1080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092208322D          

 51 55  0  0  1  0            999 V2000
   -2.3020    3.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6710    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    4.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3536   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  1  0  0  0
 19 44  1  0  0  0  0
 44 45  2  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 11 51  2  0  0  0  0
  4 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3N(\C=C\C4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)[C@H](CC3=C2)C(O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b2-1+/t12-,14+,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1

> <INCHI_KEY>
HNGVOGUQLNOBKK-UELJFMSOSA-N

> <FORMULA>
C30H34N2O19

> <MOLECULAR_WEIGHT>
726.597

> <EXACT_MASS>
726.175576883

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.49602483166052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_LOGP>
-2.965434802913542

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1653101540639623

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1782524121664695

> <JCHEM_PKA_STRONGEST_BASIC>
2.7466246458544394

> <JCHEM_POLAR_SURFACE_AREA>
343.33

> <JCHEM_REFRACTIVITY>
160.01950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.297   6.762   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.821   5.297   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.852   4.153   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.284   6.122   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.759   6.626   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.777   8.411   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.925   2.547   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.926   0.237   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.259  -4.383   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.592  -5.153   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.926  -4.383   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.260  -5.153   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.593  -4.383   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.593  -2.843   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.927  -5.153   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.260  -6.693   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.593  -7.463   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.926  -7.463   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.926  -9.003   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.592  -6.693   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   32   43                                                  
CONECT   43   42                                                            
CONECT   44   19   45                                                       
CONECT   45   44   15   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   14   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   11    4                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄N₂O₁₉

Average Mass

726.5970 Da

Monoisotopic Mass

726.17558 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(O)C=C3N(\C=C\C4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)[C@H](CC3=C2)C(O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b2-1+/t12-,14+,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1

InChI Key

HNGVOGUQLNOBKK-UELJFMSOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Indolecarboxylic acid
Indolecarboxylic acid derivative
Disaccharide
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Dihydropyridinecarboxylic acid derivative
Indole or derivatives
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Dihydropyridine
Aralkylamine
Pyran
Benzenoid
Oxane
Hydropyridine
Hydroxy acid
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Amino acid
Ketimine
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Enamine
Allylamine
Organoheterocyclic compound
Acetal
Azacycle
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Alcohol
Carbonyl group
Imine
Primary alcohol
Hydrocarbon derivative
Amine
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

C00050861

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

102154177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Imamura T, Isozumi N, Higashimura Y, Miyazato A, Mizukoshi H, Ohki S, Mori M: Isolation of amaranthin synthetase from Chenopodium quinoa and construction of an amaranthin production system using suspension-cultured tobacco BY-2 cells. Plant Biotechnol J. 2019 May;17(5):969-981. doi: 10.1111/pbi.13032. Epub 2018 Dec 5. [PubMed:30451369 ]
LOTUS database [Link]

Showing NP-Card for (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0280631)

MOL for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D MOL for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D SDF for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D-SDF for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

PDB for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D PDB for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

SMILES for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

INCHI for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

Structure for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D Structure for NP0280631 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-3-{[(2r,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)