NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate (NP0202051)

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Record Information

Version

2.0

Created at

2022-09-04 21:11:37 UTC

Updated at

2022-09-04 21:11:37 UTC

NP-MRD ID

NP0202051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate

Description

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate is found in Vaccinium dunalianum. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223112D          

 45 49  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 36 37  1  1  0  0  0
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 38 39  1  6  0  0  0
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 38 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042223112D          

 45 49  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1726   -0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.3268    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 22 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3C=C[C@](O)(CO)[C@@H]23)C(=O)OC[C@H]2O[C@@H](OC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O17/c29-7-15-18(32)20(34)23(37)27(43-15)45-25-17-13(5-6-28(17,39)10-30)14(8-41-25)24(38)40-9-16-19(33)21(35)22(36)26(44-16)42-12-3-1-11(31)2-4-12/h1-6,8,13,15-23,25-27,29-37,39H,7,9-10H2/t13-,15+,16+,17+,18+,19+,20-,21-,22+,23+,25-,26+,27-,28-/m0/s1

> <INCHI_KEY>
SWPCUCSDISESSE-ZVISEQGLSA-N

> <FORMULA>
C28H36O17

> <MOLECULAR_WEIGHT>
644.579

> <EXACT_MASS>
644.195249699

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.62705316933674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_LOGP>
-3.2967624866666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.887070377086888

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.81852452169511

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5699269744987685

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
143.68940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1S,4aR,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.454   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.122   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.455   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.455   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.789   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.123   8.470   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.456   9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.123   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.789   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.121   8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.787   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.189  -1.518   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.627  -1.986   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.086  -2.477   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    5   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   42                                                  
CONECT   39   38   22   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1S,4ar,7R,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₇

Average Mass

644.5790 Da

Monoisotopic Mass

644.19525 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3C=C[C@](O)(CO)[C@@H]23)C(=O)OC[C@H]2O[C@@H](OC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C28H36O17/c29-7-15-18(32)20(34)23(37)27(43-15)45-25-17-13(5-6-28(17,39)10-30)14(8-41-25)24(38)40-9-16-19(33)21(35)22(36)26(44-16)42-12-3-1-11(31)2-4-12/h1-6,8,13,15-23,25-27,29-37,39H,7,9-10H2/t13-,15+,16+,17+,18+,19+,20-,21-,22+,23+,25-,26+,27-,28-/m0/s1

InChI Key

SWPCUCSDISESSE-ZVISEQGLSA-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
Vaccinium dunalianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Saccharolipid
Phenolic glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
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	-3.3	ChemAxon
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.69 m³·mol⁻¹	ChemAxon
Polarizability	61.63 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

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162879139

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References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate (NP0202051)

MOL for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0202051 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (1s,4ar,7r,7as)-7-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylate)