NP-MRD: Showing NP-Card for Isosakuranetin 7-[arabinosyl-(1->6)-glucoside] (NP0045729)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:29 UTC

Updated at

2022-03-17 19:36:29 UTC

NP-MRD ID

NP0045729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isosakuranetin 7-[arabinosyl-(1->6)-glucoside]

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10231202582D          

 41 45  0  0  0  0            999 V2000
    5.9930    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.1948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1351    0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1351   -1.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206   -0.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    0.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5641   -1.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4784    0.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0618    0.7781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6873    1.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0618    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    2.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
 10  3  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 10 31  2  0  0  0  0
  4 32  1  0  0  0  0
 34 30  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 20 19  1  1  0  0  0
M  END


  Mrv0541 10231202582D          

 41 45  0  0  0  0            999 V2000
    5.9930    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.1948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1351    0.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -0.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1351   -1.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206   -0.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    0.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5641   -1.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -1.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4784    0.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0618    0.7781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6873    1.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0618    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    2.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
 10  3  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  6  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 10 31  2  0  0  0  0
  4 32  1  0  0  0  0
 34 30  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 20 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)16-8-15(30)20-14(29)6-13(7-17(20)39-16)38-27-25(35)23(33)22(32)19(41-27)10-37-26-24(34)21(31)18(9-28)40-26/h2-7,16,18-19,21-29,31-35H,8-10H2,1H3/t16?,18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
DVGAUVZPQOOYFU-BLFWKTEASA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.709390532324655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.4275666906666658

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939007833244222

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835592088978057

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
134.3673

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-12         0                                  
HETATM    1  C   UNK     0      11.187   1.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.521   0.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.521  -1.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.187  -1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.853  -1.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.853   0.364   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.854   1.134   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.188   0.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.188  -1.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -1.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.522   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.855   3.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.189   2.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.189   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.855   0.364   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.522   2.674   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.523   3.444   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.856   2.674   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.519   1.134   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.186   0.364   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.852   1.134   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.186  -1.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.852  -1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.518  -1.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.518   0.364   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.520  -1.947   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.852  -3.487   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.185  -1.947   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.185   1.134   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.851   0.363   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.854  -3.487   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.187  -3.487   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.238   2.584   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.479   1.063   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.893   0.364   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.982   1.452   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.283   2.825   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.982   4.197   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.143   5.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.503   1.212   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.134  -1.158   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    4   10    2                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   19                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    3    9   31                                                  
CONECT   11    8   15   16                                                  
CONECT   12   13   16                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14                                                       
CONECT   16   11   12                                                       
CONECT   17   13   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20                                                       
CONECT   20   21   22   19                                                  
CONECT   21   20   25                                                       
CONECT   22   20   23   26                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   21   29                                                  
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   25   30                                                       
CONECT   30   29   34                                                       
CONECT   31   10                                                            
CONECT   32    4                                                            
CONECT   33   34   37                                                       
CONECT   34   30   33   35                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   33   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₄

Average Mass

580.5346 Da

Monoisotopic Mass

580.17921 Da

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

340816-07-1

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)16-8-15(30)20-14(29)6-13(7-17(20)39-16)38-27-25(35)23(33)22(32)19(41-27)10-37-26-24(34)21(31)18(9-28)40-26/h2-7,16,18-19,21-29,31-35H,8-10H2,1H3/t16?,18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1

InChI Key

DVGAUVZPQOOYFU-BLFWKTEASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Punica granatum	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Tetrahydrofuran
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Ether
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	-0.33	ALOGPS
logP	-0.43	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.37 m³·mol⁻¹	ChemAxon
Polarizability	57.71 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001709

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isosakuranetin 7-[arabinosyl-(1->6)-glucoside] (NP0045729)

MOL for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

3D MOL for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

3D SDF for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

3D-SDF for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

PDB for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

3D PDB for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

SMILES for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

INCHI for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

Structure for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])

3D Structure for NP0045729 (Isosakuranetin 7-[arabinosyl-(1->6)-glucoside])