NP-MRD: Showing NP-Card for (2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0259813)

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Record Information

Version

2.0

Created at

2022-09-08 01:48:30 UTC

Updated at

2022-09-08 01:48:31 UTC

NP-MRD ID

NP0259813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Gomphrenin III 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-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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 2012 (PMID: 22868155). Based on a literature review very few articles have been published on Gomphrenin III (PMID: 32666336).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203482D          

 52 56  0  0  1  0            999 V2000
    9.2148    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.6479    0.0000 O   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
    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   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
    4.2135    4.8229    0.0000 O   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
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    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
    6.3569    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    7.2979    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
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 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
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 12 47  1  0  0  0  0
 47 48  1  1  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

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 42 76  1  0
 42 77  1  0
 41 75  1  0
 36 73  1  0
 27 69  1  0
 20 64  1  0
 22 65  1  0
 43 78  1  6
 44 79  1  0
 45 80  1  1
 46 81  1  0
 47 82  1  6
 48 83  1  0
 49 84  1  0
 50 85  1  0
 52 86  1  0
M  END


  Mrv1652309082203482D          

 52 56  0  0  1  0            999 V2000
    9.2148    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.6479    0.0000 O   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
    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   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
    4.2135    4.8229    0.0000 O   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  1  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
    6.3569    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    7.2979    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 31 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  1  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@H](N4\C=C\C4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,7-6+/t19-,21-,26+,28+,29-,30+,34+/m0/s1

> <INCHI_KEY>
PXNIAEJRBLDIMX-KTIVJGJCSA-N

> <FORMULA>
C34H34N2O16

> <MOLECULAR_WEIGHT>
726.644

> <EXACT_MASS>
726.190833023

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.50931454240789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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>
1.0990940662044122

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5246236944730884

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9541547917594064

> <JCHEM_PKA_STRONGEST_BASIC>
2.249507353171578

> <JCHEM_POLAR_SURFACE_AREA>
282.64

> <JCHEM_REFRACTIVITY>
175.75060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      17.201  11.313   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.867  10.543   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.534  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.200  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.866  11.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.533   9.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199   8.233   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.483   1.509   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.483   4.177   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.841  -3.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.365  -5.086   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.396  -6.230   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.920  -7.695   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.902  -5.910   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -1.141  -5.406   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.171  -4.262   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.678  -4.582   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.708  -3.437   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.154  -6.046   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.696  -2.797   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.533   1.303   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.866  12.853   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.200  13.623   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.534  12.853   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.867  13.623   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   31                                                       
CONECT   43   14   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   12   48                                                  
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄N₂O₁₆

Average Mass

726.6440 Da

Monoisotopic Mass

726.19083 Da

IUPAC Name

(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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-[(2S)-2-carboxy-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)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

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@H](N4\C=C\C4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,7-6+/t19-,21-,26+,28+,29-,30+,34+/m0/s1

InChI Key

PXNIAEJRBLDIMX-KTIVJGJCSA-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
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Indolecarboxylic acid
Indolecarboxylic acid derivative
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Methoxyphenol
L-alpha-amino acid
Dihydropyridinecarboxylic acid derivative
Indole or derivatives
Tertiary aliphatic/aromatic amine
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Aralkylamine
Dihydropyridine
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Hydropyridine
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Ketimine
Tertiary amine
Secondary alcohol
Acetal
Allylamine
Oxacycle
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Enamine
Organic oxide
Amine
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
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	1.1	ChemAxon
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	282.64 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.75 m³·mol⁻¹	ChemAxon
Polarizability	69.51 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

101105498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mosquera N, Cejudo-Bastante MJ, Heredia FJ, Hurtado N: Identification of New Betalains in Separated Betacyanin and Betaxanthin Fractions from Ulluco (Ullucus tuberosus Caldas) by HPLC-DAD-ESI-MS. Plant Foods Hum Nutr. 2020 Sep;75(3):434-440. doi: 10.1007/s11130-020-00837-9. [PubMed:32666336 ]
Silva LR, Valentao P, Faria J, Ferreres F, Sousa C, Gil-Izquierdo A, Pinho BR, Andrade PB: Phytochemical investigations and biological potential screening with cellular and non-cellular models of globe amaranth (Gomphrena globosaL.) inflorescences. Food Chem. 2012 Nov 15;135(2):756-63. doi: 10.1016/j.foodchem.2012.05.015. Epub 2012 May 11. [PubMed:22868155 ]
LOTUS database [Link]

Showing NP-Card for (2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0259813)

MOL for NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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 NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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 NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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 NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

PDB for NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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 NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

SMILES for NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

INCHI for NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

Structure for NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)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 NP0259813 ((2s)-4-[(1e)-2-[(2s)-2-carboxy-5-hydroxy-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)