NP-MRD: Showing NP-Card for n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid (NP0149524)

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Record Information

Version

2.0

Created at

2022-09-02 05:25:56 UTC

Updated at

2022-09-02 05:25:56 UTC

NP-MRD ID

NP0149524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid

Description

Niazicinin A 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. Niazicinin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Niazicinin A has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid is found in Moringa oleifera. This could make niazicinin a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241207502D          

 26 27  0  0  0  0            999 V2000
   -2.3401    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -0.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    3.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    2.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -2.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.9357    2.6226   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.5392   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    0.4150   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.3914    0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -0.6478   -1.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -1.8213   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -1.5078   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -2.4584   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -2.2001    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.9789   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.6607   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -1.4939    0.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6049   -1.6756   -0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -0.5199   -0.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5289   -0.8699   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    0.6292    0.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6254    0.8089    0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    1.9712    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248    2.2046    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617    2.8390   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    0.5898    1.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2434    1.3361    1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.8337    1.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2010   -0.8186    2.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -0.0029   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -0.2815   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996    2.3409    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    3.5085   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204    2.8171   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -0.5977   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -2.6480   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -2.0970    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -3.4260    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -2.9863    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.4922    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -0.2685   -1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -0.0588   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -1.7670   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041   -1.0506   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    1.5502   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    2.7936    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2475    1.2713    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.8484   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.0554    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.3086    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.3368    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -1.7504    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.9490   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.4603   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  1
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  6
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv0541 02241207502D          

 26 27  0  0  0  0            999 V2000
   -2.3401    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -0.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    3.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    2.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    0.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -2.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -1.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0149524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)

> <INCHI_KEY>
RHLFBIFJRZNCRZ-UHFFFAOYSA-N

> <FORMULA>
C17H23NO8

> <MOLECULAR_WEIGHT>
369.3664

> <EXACT_MASS>
369.142366717

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.35891317853393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.45355395299999973

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.648778886815464

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.251187238767415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
123.55000000000001

> <JCHEM_REFRACTIVITY>
87.3319

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.368   2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.368   1.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.035   0.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.704   1.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.704   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.035   3.642   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.035  -0.979   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.035   5.184   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.673   5.908   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.343   5.132   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.018   5.857   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.374   3.591   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.313   5.022   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.815  -1.921   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.007  -3.450   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.782  -4.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.633  -3.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.823  -2.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.402  -1.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.975  -5.908   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.207   0.195   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.244  -1.662   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.861  -4.714   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.397  -4.601   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.368  -5.798   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.009  -3.185   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3   14                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    7   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   14   18   21                                                  
CONECT   20   16                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidate	Generator

Chemical Formula

C₁₇H₂₃NO₈

Average Mass

369.3664 Da

Monoisotopic Mass

369.14237 Da

IUPAC Name

4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

Traditional Name

4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)

InChI Key

RHLFBIFJRZNCRZ-UHFFFAOYSA-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
Moringa oleifera	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
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Methylcarbamate
Carbamic acid ester
1,2-diol
Carboxylic acid ester
Carbonic acid derivative
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen 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	0.57	ALOGPS
logP	0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	87.33 m³·mol⁻¹	ChemAxon
Polarizability	37.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031947

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008638

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

131751221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid (NP0149524)

MOL for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

3D MOL for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

3D SDF for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

3D-SDF for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

PDB for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

3D PDB for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

SMILES for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

INCHI for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

Structure for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)

3D Structure for NP0149524 (n-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid)