NP-MRD: Showing NP-Card for (R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside (NP0038355)

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Record Information

Version

2.0

Created at

2021-06-20 21:04:05 UTC

Updated at

2021-06-30 00:11:06 UTC

NP-MRD ID

NP0038355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside

Provided By

JEOL Database JEOL Logo

Description

(R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside is found in Acanthus mollis. (R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside was first documented in 2009 (Rezanka, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123043D          

 60 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123043D          

 60 66  0  0  0  0            999 V2000
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  9  8  1  0  0  0  0
  8 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 21 22  2  0  0  0  0
  2  3  1  0  0  0  0
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 16 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(OC([H])([H])O2)C([H])=C1C1=C2C3=C(OC([H])([H])O3)C([H])=C([H])C2=C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C2=C1C(=O)OC2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O12/c1-9-20(28)21(29)22(30)26(37-9)38-23-10-2-3-14-24(36-8-33-14)18(10)17(19-12(23)6-32-25(19)31)11-4-15-16(5-13(11)27)35-7-34-15/h2-5,9,20-22,26-30H,6-8H2,1H3/t9-,20-,21+,22+,26-/m1/s1

> <INCHI_KEY>
PSTGGCDDWXYQLC-OSMZQGIPSA-N

> <FORMULA>
C26H22O12

> <MOLECULAR_WEIGHT>
526.45

> <EXACT_MASS>
526.111126148

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.24969607596533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-10-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,5,13-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),2(6),7,9,11(15)-pentaen-14-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.582830365333333

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189911047844873

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.163897854982325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61220036530493

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
124.3206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-10-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,5,13-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),2(6),7,9,11(15)-pentaen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
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 16 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.892  -1.631   4.763  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.432  -1.287   5.042  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.629  -2.117   4.190  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.221  -1.876   4.318  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.889  -0.536   3.921  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.238  -0.498   2.714  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.945  -0.655   1.536  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.297  -0.591   0.320  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.081  -0.379   0.205  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.711  -0.363  -1.125  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.936   0.861  -1.783  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.519   0.834  -3.033  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.876  -0.346  -3.642  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.672  -1.568  -3.041  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.083  -1.567  -1.775  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.849  -2.759  -1.135  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.436  -0.148  -4.866  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.360   1.289  -4.970  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.809   1.922  -3.796  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.826  -0.185   1.416  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.213   0.052   1.479  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.889   0.263   2.663  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.249   0.261   3.876  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.876   0.020   3.876  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.148  -0.221   2.679  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.221   0.476   2.493  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.330   0.378   1.062  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.074   0.113   0.418  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.301  -0.753  -0.739  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.136  -0.746  -1.941  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.510  -0.893  -0.117  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.387  -0.882   1.316  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.753  -2.122   5.770  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.904  -3.500   6.169  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.579  -1.271   6.736  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.255  -1.615   8.095  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.080  -1.494   6.521  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.809  -0.588   7.353  0.00  0.00           O+0
HETATM   39  H   UNK     0       6.118  -1.493   3.700  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.573  -1.004   5.346  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.097  -2.682   4.994  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.286  -0.235   4.762  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.729  -2.621   3.677  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.663   1.806  -1.327  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.961  -2.480  -3.548  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.029  -3.479  -1.762  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.369   1.681  -5.137  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.735   1.547  -5.833  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.792   0.444   4.797  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.363   0.038   4.836  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.029  -0.430   0.817  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.733   1.320   0.674  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.003  -0.073   1.718  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.722  -1.853   1.685  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.692  -1.878   5.888  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.475  -4.056   5.493  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.340  -0.208   6.618  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.157  -2.591   8.095  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.350  -2.509   6.839  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.381  -0.637   8.231  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1   42                                             
CONECT    3    2    4                                                       
CONECT    4    3   33    5   43                                             
CONECT    5    6    4                                                       
CONECT    6    7   25    5                                                  
CONECT    7    8   32    6                                                  
CONECT    8    7    9   29                                                  
CONECT    9   10   20    8                                                  
CONECT   10   11   15    9                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   19                                                  
CONECT   13   14   12   17                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   46                                                       
CONECT   17   18   13                                                       
CONECT   18   19   17   47   48                                             
CONECT   19   12   18                                                       
CONECT   20    9   25   21                                                  
CONECT   21   22   28   20                                                  
CONECT   22   21   26   23                                                  
CONECT   23   24   22   49                                                  
CONECT   24   25   23   50                                                  
CONECT   25    6   20   24                                                  
CONECT   26   22   27                                                       
CONECT   27   26   28   51   52                                             
CONECT   28   27   21                                                       
CONECT   29    8   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    7   53   54                                             
CONECT   33   34    4   35   55                                             
CONECT   34   33   56                                                       
CONECT   35   33   37   36   57                                             
CONECT   36   35   58                                                       
CONECT   37    2   35   38   59                                             
CONECT   38   37   60                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44   11                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   32                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
    5.8918   -1.6305    4.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -1.2868    5.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   -2.1166    4.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.8760    4.3183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8889   -0.5355    3.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.4977    2.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.6551    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.5906    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.3791    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.3628   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    0.8609   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    0.8341   -3.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.3455   -3.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.5684   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.5669   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -2.7588   -1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -0.1480   -4.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.2893   -4.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.9215   -3.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.1851    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    0.0517    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    0.2625    2.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.2608    3.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    0.0204    3.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -0.2210    2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.4758    2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    0.3777    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.1128    0.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.7526   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -0.7464   -1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -0.8926   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -0.8817    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.1220    5.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9037   -3.4998    6.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.2712    6.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2550   -1.6155    8.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.4945    6.5207 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8093   -0.5876    7.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -1.4931    3.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -1.0035    5.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967   -2.6818    4.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.2354    4.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -2.6207    3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.8061   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -2.4797   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -3.4792   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    1.6812   -5.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.5467   -5.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.4439    4.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.0383    4.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -0.4298    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    1.3202    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -0.0732    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -1.8529    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -1.8780    5.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -4.0561    5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.2078    6.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -2.5909    8.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497   -2.5092    6.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -0.6373    8.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
 37  2  1  0
 33 34  1  0
 10 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  7  8  2  0
 20  9  2  0
  9  8  1  0
  8 29  1  0
 29 31  1  0
 31 32  1  0
 32  7  1  0
 21 22  2  0
  2  3  1  0
  7  6  1  0
  6 25  2  0
  3  4  1  0
  4 33  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 13 12  2  0
 20 25  1  0
 33 35  1  0
 25 24  1  0
 35 37  1  0
 24 23  2  0
 12 19  1  0
 19 18  1  0
 18 17  1  0
 17 13  1  0
  6  5  1  0
 23 22  1  0
 29 30  2  0
 21 20  1  0
 15 16  1  0
  2  1  1  0
  4  5  1  0
 35 36  1  0
 37 38  1  0
 34 56  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
 33 55  1  6
 38 60  1  0
 37 59  1  1
  4 43  1  6
 36 58  1  0
 35 57  1  1
 24 50  1  0
 23 49  1  0
 11 44  1  0
 14 45  1  0
 32 53  1  0
 32 54  1  0
 27 51  1  0
 27 52  1  0
 18 47  1  0
 18 48  1  0
 16 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂O₁₂

Average Mass

526.4500 Da

Monoisotopic Mass

526.11113 Da

IUPAC Name

16-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-10-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,5,13-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),2(6),7,9,11(15)-pentaen-14-one

Traditional Name

16-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-10-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,5,13-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),2(6),7,9,11(15)-pentaen-14-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(OC([H])([H])O2)C([H])=C1C1=C2C3=C(OC([H])([H])O3)C([H])=C([H])C2=C(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C2=C1C(=O)OC2([H])[H]

InChI Identifier

InChI=1S/C26H22O12/c1-9-20(28)21(29)22(30)26(37-9)38-23-10-2-3-14-24(36-8-33-14)18(10)17(19-12(23)6-32-25(19)31)11-4-15-16(5-13(11)27)35-7-34-15/h2-5,9,20-22,26-30H,6-8H2,1H3/t9-,20-,21+,22+,26-/m1/s1

InChI Key

PSTGGCDDWXYQLC-OSMZQGIPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthus mollis	JEOL database	Rezanka, T., et al, Phytochemstry, 70, 1049 (2009)

Chemical Taxonomy

Classification

Not classified

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	1.49	ALOGPS
logP	1.58	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.32 m³·mol⁻¹	ChemAxon
Polarizability	51.25 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Rezanka, T., et al. (2009). Rezanka, T., et al, Phytochemstry, 70, 1049 (2009). Phytochem..

Showing NP-Card for (R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside (NP0038355)

MOL for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

3D MOL for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

3D SDF for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

3D-SDF for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

PDB for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

3D PDB for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

SMILES for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

INCHI for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

Structure for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)

3D Structure for NP0038355 ((R)-2'-hydroxy-justirumalin 4-alpha-L-rhamnopyranoside)