NP-MRD: Showing NP-Card for (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0286177)

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Record Information

Version

2.0

Created at

2022-09-09 14:38:49 UTC

Updated at

2022-09-09 14:38:49 UTC

NP-MRD ID

NP0286177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Description

Isogomphrenin II 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-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid is found in Basella alba. (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid was first documented in 2017 (PMID: 28372168). Based on a literature review very few articles have been published on Isogomphrenin II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216382D          

 50 54  0  0  1  0            999 V2000
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092216382D          

 50 54  0  0  1  0            999 V2000
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -3.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -2.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.2830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9702   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -3.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   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
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 20 30  1  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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 33 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0286177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(C[C@@H](N3\C=C\C3=CC(=N[C@@H](C3)C(O)=O)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3+,8-7+/t20-,22+,25+,27+,28-,29+,33+/m0/s1

> <INCHI_KEY>
YGLDJHLOOPYMED-ALAGVQDISA-N

> <FORMULA>
C33H32N2O15

> <MOLECULAR_WEIGHT>
696.618

> <EXACT_MASS>
696.180268338

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.94761584643774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.2567653226001898

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5246234141701316

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9541547090303455

> <JCHEM_PKA_STRONGEST_BASIC>
2.2495073328239923

> <JCHEM_POLAR_SURFACE_AREA>
273.40999999999997

> <JCHEM_REFRACTIVITY>
169.28740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-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       7.865   9.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.199   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.533   9.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.866   8.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.200   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.200  10.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.534  11.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.867  10.543   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.201  11.313   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.867   9.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.534   8.233   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.483   1.509   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.483   4.177   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.841  -3.621   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.365  -5.086   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.396  -6.230   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.920  -7.695   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.902  -5.910   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -1.141  -5.406   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -2.171  -4.262   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.678  -4.582   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.708  -3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.154  -6.046   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.696  -2.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   20   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   33                                                       
CONECT   45   16   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   14   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂N₂O₁₅

Average Mass

696.6180 Da

Monoisotopic Mass

696.18027 Da

IUPAC Name

(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(C[C@@H](N3\C=C\C3=CC(=N[C@@H](C3)C(O)=O)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3+,8-7+/t20-,22+,25+,27+,28-,29+,33+/m0/s1

InChI Key

YGLDJHLOOPYMED-ALAGVQDISA-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
Basella alba	LOTUS Database	35616633

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
Tetracarboxylic acid or derivatives
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Indolecarboxylic acid
Indolecarboxylic acid derivative
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Indole or derivatives
Dihydropyridinecarboxylic acid derivative
Tertiary aliphatic/aromatic amine
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Aralkylamine
Dihydropyridine
Fatty acyl
Monocyclic benzene moiety
Oxane
Hydropyridine
Monosaccharide
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Ketimine
Acetal
Allylamine
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Enamine
Polyol
Organopnictogen compound
Amine
Organic oxide
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
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
logP	1.26	ChemAxon
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	273.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.29 m³·mol⁻¹	ChemAxon
Polarizability	67.95 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

101105497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roriz CL, Barros L, Prieto MA, Morales P, Ferreira IC: Floral parts of Gomphrena globosa L. as a novel alternative source of betacyanins: Optimization of the extraction using response surface methodology. Food Chem. 2017 Aug 15;229:223-234. doi: 10.1016/j.foodchem.2017.02.073. Epub 2017 Feb 20. [PubMed:28372168 ]
LOTUS database [Link]

Showing NP-Card for (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0286177)

MOL for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D MOL for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D SDF for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D-SDF for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

PDB for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D PDB for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

SMILES for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

INCHI for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

Structure for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D Structure for NP0286177 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)