NP-MRD: Showing NP-Card for (-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+ (NP0030830)

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Record Information

Version

2.0

Created at

2021-06-19 22:05:01 UTC

Updated at

2021-06-29 23:59:03 UTC

NP-MRD ID

NP0030830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+

Provided By

JEOL Database JEOL Logo

Description

(-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+ is found in Sauropus androgynus. (-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+ was first documented in 2003 (Kanchanapoom, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100053D          

 88 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 15 14  1  0
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 19 63  1  0
M  END


  Mrv1652306202100053D          

 88 92  0  0  0  0            999 V2000
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   -3.0984   -3.8130   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6613   -1.8469   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.2432   -2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.1391   -1.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3285    1.1868   -2.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.2699   -3.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    2.2368   -4.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    2.2721   -5.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    3.1536   -4.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    4.0405   -5.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4520    3.0990   -4.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    2.1381   -3.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 41  1  0  0  0  0
 41 34  1  0  0  0  0
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 37 39  1  0  0  0  0
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 34 33  1  0  0  0  0
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 25 68  1  6  0  0  0
 27 71  1  0  0  0  0
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 14 57  1  0  0  0  0
  6 51  1  1  0  0  0
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 13 54  1  0  0  0  0
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 13 56  1  0  0  0  0
 19 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])C2=C(C([H])=C(OC([H])([H])[H])C(O[H])=C2[H])C([H])([H])[C@]([H])(C([H])([H])O[H])[C@@]1([H])C([H])([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O15/c1-41-21-6-14(3-4-19(21)35)24-17-8-20(36)22(42-2)7-15(17)5-16(9-32)18(24)11-43-29-27(26(38)25(37)23(10-33)45-29)46-30-28(39)31(40,12-34)13-44-30/h3-4,6-8,16,18,23-30,32-40H,5,9-13H2,1-2H3/t16-,18-,23+,24-,25-,26-,27+,28+,29+,30+,31+/m1/s1

> <INCHI_KEY>
YBUMLRJVGYOZOE-IPTHANNPSA-N

> <FORMULA>
C31H42O15

> <MOLECULAR_WEIGHT>
654.662

> <EXACT_MASS>
654.252370652

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.51838954809787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-1.2668963699999998

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.445958090315468

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.833540054327333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836371632385

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
156.95610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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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      -3.690  -3.145   0.033  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.098  -3.813  -1.076  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.145  -3.118  -1.775  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.661  -1.847  -1.465  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666  -1.243  -2.262  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.129   0.139  -1.883  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.329   1.187  -2.979  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.557   1.270  -3.657  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.756   2.237  -4.635  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.967   2.272  -5.271  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.759   3.154  -4.970  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.095   4.040  -5.960  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.086   4.962  -6.357  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.452   3.099  -4.285  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.667   2.138  -3.274  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.991   2.137  -2.551  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.914   1.463  -1.172  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.292   1.507  -0.500  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.208   0.667  -1.187  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.343   0.033  -1.365  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.407  -0.809  -0.076  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.610  -0.186   0.931  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.376  -1.052   2.049  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.585  -1.228   2.776  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.417  -2.099   3.911  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.793  -2.252   4.564  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.689  -2.864   3.631  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.379  -1.541   4.889  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.844  -0.320   5.485  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.948  -1.254   4.176  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.786  -0.578   5.129  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.732  -0.404   2.910  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.927  -0.346   2.098  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.858   0.650   2.501  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.750   0.119   3.494  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.102   0.388   3.065  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.030   1.435   1.957  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.130   1.310   1.045  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.038   2.869   2.510  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.298   3.142   3.128  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.721   1.035   1.296  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.170   2.073   0.493  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.168  -1.936  -3.378  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.650  -3.205  -3.693  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.627  -3.781  -2.892  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.078  -5.030  -3.221  0.00  0.00           O+0
HETATM   47  H   UNK     0      -4.203  -2.231  -0.285  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.947  -2.934   0.809  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.440  -3.814   0.465  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.030  -1.305  -0.601  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.740   0.520  -1.052  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.368   0.579  -3.437  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.887   2.998  -5.920  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.793   4.441  -6.751  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.184   5.630  -5.533  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.496   5.578  -7.163  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.252   3.799  -4.505  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.328   3.173  -2.418  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.726   1.632  -3.191  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.226   2.042  -0.539  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.690   2.528  -0.504  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.234   1.182   0.544  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.056   0.721  -0.712  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.958  -0.483  -2.117  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.046  -1.825  -0.272  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.436  -0.909   0.284  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.020  -2.020   1.670  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.094  -3.076   3.529  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.224  -1.285   4.840  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.743  -2.889   5.452  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.656  -2.295   2.838  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.216  -2.243   5.715  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.055   0.060   5.925  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.445  -2.195   3.913  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.669  -0.478   4.710  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.427   0.617   3.176  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.345   1.531   2.904  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.694   0.702   3.930  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.530  -0.553   2.700  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.881   1.809   0.242  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.919   3.602   1.706  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.253   3.037   3.253  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.980   2.826   2.503  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.878   0.174   0.634  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.315   1.750   0.151  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.595  -1.486  -4.011  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.268  -3.740  -4.557  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.759  -5.236  -2.553  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    4   45    2                                                  
CONECT    4    5    3   50                                                  
CONECT    5    6    4   43                                                  
CONECT    6    5    7   20   51                                             
CONECT    7    8   15    6                                                  
CONECT    8    9    7   52                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   53                                                       
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   54   55   56                                             
CONECT   14   15   11   57                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15   17   58   59                                             
CONECT   17   18   20   16   60                                             
CONECT   18   17   19   61   62                                             
CONECT   19   18   63                                                       
CONECT   20    6   17   21   64                                             
CONECT   21   22   20   65   66                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   67                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   68                                             
CONECT   26   27   25   69   70                                             
CONECT   27   26   71                                                       
CONECT   28   30   25   29   72                                             
CONECT   29   28   73                                                       
CONECT   30   32   28   31   74                                             
CONECT   31   30   75                                                       
CONECT   32   23   30   33   76                                             
CONECT   33   32   34                                                       
CONECT   34   41   35   33   77                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   78   79                                             
CONECT   37   41   36   38   39                                             
CONECT   38   37   80                                                       
CONECT   39   37   40   81   82                                             
CONECT   40   39   83                                                       
CONECT   41   37   34   42   84                                             
CONECT   42   41   85                                                       
CONECT   43   44    5   86                                                  
CONECT   44   45   43   87                                                  
CONECT   45    3   44   46                                                  
CONECT   46   45   88                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₁₅

Average Mass

654.6620 Da

Monoisotopic Mass

654.25237 Da

IUPAC Name

(2S,3S,4R,5S,6S)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-2-(hydroxymethyl)oxane-3,4-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])C2=C(C([H])=C(OC([H])([H])[H])C(O[H])=C2[H])C([H])([H])[C@]([H])(C([H])([H])O[H])[C@@]1([H])C([H])([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C31H42O15/c1-41-21-6-14(3-4-19(21)35)24-17-8-20(36)22(42-2)7-15(17)5-16(9-32)18(24)11-43-29-27(26(38)25(37)23(10-33)45-29)46-30-28(39)31(40,12-34)13-44-30/h3-4,6-8,16,18,23-30,32-40H,5,9-13H2,1-2H3/t16-,18-,23+,24-,25-,26-,27+,28+,29+,30+,31+/m1/s1

InChI Key

YBUMLRJVGYOZOE-IPTHANNPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Sauropus androgynus	JEOL database	Kanchanapoom, T., et al., Phytochemistry 63, 985 (2003)

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	-0.3	ALOGPS
logP	-1.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.96 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kanchanapoom, T., et al. (2003). Kanchanapoom, T., et al., Phytochemistry 63, 985 (2003). Phytochem..

Showing NP-Card for (-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+ (NP0030830)

MOL for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

3D MOL for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

3D SDF for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

3D-SDF for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

PDB for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

3D PDB for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

SMILES for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

INCHI for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

Structure for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)

3D Structure for NP0030830 ((-)-isolariciresinol 3alpha-O-beta-apiofuranosyl-(1-2)-O-beta-glucopyrano+)