NP-MRD: Showing NP-Card for (2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid (NP0167710)

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Record Information

Version

2.0

Created at

2022-09-03 03:22:10 UTC

Updated at

2022-09-03 03:22:10 UTC

NP-MRD ID

NP0167710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid

Description

(2S)-2-hydroxy-2-(propan-2-yl)-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid 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)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid is found in Cyrtosia septentrionalis. Based on a literature review very few articles have been published on (2S)-2-hydroxy-2-(propan-2-yl)-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205222D          

 50 53  0  0  1  0            999 V2000
   -3.3513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2079   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
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 10 61  1  0
 12 62  1  0
 13 63  1  0
 16 64  1  6
 18 65  1  6
 19 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  1
 22 70  1  0
 23 71  1  6
 24 72  1  0
 25 73  1  1
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 32 80  1  0
 35 81  1  6
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  1
 41 87  1  0
 42 88  1  6
 43 89  1  0
 44 90  1  1
 45 91  1  0
 46 92  1  0
 47 93  1  0
 50 94  1  0
M  END


  Mrv1652309032205222D          

 50 53  0  0  1  0            999 V2000
   -3.3513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -7.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2079   -8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -8.4414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9224   -9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -9.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -8.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3513   -8.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -7.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3513   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -6.7914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5046   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5046    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1546    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9796   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1546   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -4.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -3.7934    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
 30 47  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@](O)(C(O)=O)C(CC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)(CC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O17/c1-15(2)33(46,31(44)45)32(30(42)43,11-16-3-7-18(8-4-16)47-28-26(40)24(38)22(36)20(13-34)49-28)12-17-5-9-19(10-6-17)48-29-27(41)25(39)23(37)21(14-35)50-29/h3-10,15,20-29,34-41,46H,11-14H2,1-2H3,(H,42,43)(H,44,45)/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,33-/m1/s1

> <INCHI_KEY>
QJGOANXBIVIMSC-BQVPWFOZSA-N

> <FORMULA>
C33H44O17

> <MOLECULAR_WEIGHT>
712.698

> <EXACT_MASS>
712.257849957

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.73803259026211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(propan-2-yl)-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.6809012950000004

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.098813741378951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429438858336368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345629174

> <JCHEM_POLAR_SURFACE_AREA>
293.59

> <JCHEM_REFRACTIVITY>
165.30220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.256  -4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.588  -4.977   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.358  -6.311   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.818  -3.644   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.278  -3.644   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.588  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.255  -5.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.921  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.921  -8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.413  -8.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.413 -10.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.921 -11.137   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.921 -12.677   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.255 -13.447   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.255 -14.987   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.588 -15.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.588 -17.297   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.922 -18.067   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.922 -14.987   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.256 -15.757   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.922 -13.447   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.256 -12.677   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.588 -12.677   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.588 -11.137   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.255 -10.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.255  -8.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.485  -4.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.055  -4.414   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.825  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.365  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.135  -4.414   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.675  -4.414   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.445  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.675  -1.746   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.445  -0.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.675   0.921   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.445   2.255   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.985  -0.413   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.755   0.921   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.755  -1.746   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.295  -1.746   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.985  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.755  -4.414   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.365  -5.747   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.825  -5.747   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.025  -7.081   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.186  -8.613   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.565  -7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   29   48                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   11                                                       
CONECT   29    9   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   33   47                                                       
CONECT   47   46   30                                                       
CONECT   48    9   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-Hydroxy-2-(propan-2-yl)-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioate	Generator

Chemical Formula

C₃₃H₄₄O₁₇

Average Mass

712.6980 Da

Monoisotopic Mass

712.25785 Da

IUPAC Name

(2S)-2-hydroxy-2-(propan-2-yl)-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid

Traditional Name

(2S)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@](O)(C(O)=O)C(CC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)(CC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C33H44O17/c1-15(2)33(46,31(44)45)32(30(42)43,11-16-3-7-18(8-4-16)47-28-26(40)24(38)22(36)20(13-34)49-28)12-17-5-9-19(10-6-17)48-29-27(41)25(39)23(37)21(14-35)50-29/h3-10,15,20-29,34-41,46H,11-14H2,1-2H3,(H,42,43)(H,44,45)/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,33-/m1/s1

InChI Key

QJGOANXBIVIMSC-BQVPWFOZSA-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
Cyrtosia septentrionalis	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
Linear 1,3-diarylpropanoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
3-phenylpropanoic-acid
O-glycosyl compound
Phenoxy compound
Phenol ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha-hydroxy acid
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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	-0.46	ALOGPS
logP	-0.68	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.3 m³·mol⁻¹	ChemAxon
Polarizability	69.74 Å³	ChemAxon
Number of Rings	4	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

163190594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid (NP0167710)

MOL for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

3D MOL for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

3D SDF for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

3D-SDF for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

PDB for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

3D PDB for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

SMILES for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

INCHI for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

Structure for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)

3D Structure for NP0167710 ((2s)-2-hydroxy-2-isopropyl-3,3-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]butanedioic acid)