NP-MRD: Showing NP-Card for 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] (NP0045717)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:17 UTC

Updated at

2022-03-17 19:36:17 UTC

NP-MRD ID

NP0045717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside]

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02241212262D          

 44 48  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848   -0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2848   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5704   -1.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8559   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8559   -0.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1658   -0.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8333   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5783   -1.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7533   -1.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4984   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7138   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2684   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0633   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6179   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2310   -1.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 30  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 27 26  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 34  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  1  0  0  0
 32 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 43 44  1  0  0  0  0
M  END

  Mrv0541 02241212262D          

 44 48  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848   -0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2848   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5704   -1.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8559   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8559   -0.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9993   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1658   -0.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8333   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5783   -1.6288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7533   -1.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4984   -0.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7138   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2684   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0633   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6179   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2310   -1.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 30  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 27 26  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 34  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  6  0  0  0
 29 30  1  1  0  0  0
 32 40  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  1  0  0  0
 36 43  1  6  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(OC)C(=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/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1

> <INCHI_KEY>
UPISBTVRUJGIRH-HNANJHLJSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11527162975446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.9935478876666657

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502645627124947

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.275820355067252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
144.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+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-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.930  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.264  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.264  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596  -1.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.263  -0.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.263  -3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929  -2.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.929  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   1.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.595   1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.262  -1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072  -0.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.072   1.210   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.930  -4.950   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.263  -4.950   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.262   3.520   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.406   1.980   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.406   3.520   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.595  -3.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.262  -2.640   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.265  -0.330   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.598  -1.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.598  -2.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.265  -3.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.931  -2.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.931  -1.100   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.597  -0.330   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.597  -3.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.932  -0.330   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.932  -3.410   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.265  -4.950   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -18.976  -0.671   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -20.222  -1.576   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.746  -3.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.206  -3.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.730  -1.576   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -16.266  -1.100   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -17.301  -4.286   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -20.651  -4.286   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -21.687  -1.100   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -22.831  -2.130   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    4                                                            
CONECT   18    8                                                            
CONECT   19   12                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   30                                                  
CONECT   30    2   29                                                       
CONECT   31   28                                                            
CONECT   32   25   40                                                       
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   36   39                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   35   38   40                                                  
CONECT   40   32   39                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
3,4'-Dimethyquercetin 7-[a-L-arabinofuranosyl-(1->6)-glucoside]	Generator
3,4'-Dimethyquercetin 7-[α-L-arabinofuranosyl-(1->6)-glucoside]	Generator

Chemical Formula

C₂₈H₃₂O₁₆

Average Mass

624.5441 Da

Monoisotopic Mass

624.16903 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-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-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-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one

CAS Registry Number

328-39-2

SMILES

COC1=C(O)C=C(C=C1)C1=C(OC)C(=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/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1

InChI Key

UPISBTVRUJGIRH-HNANJHLJSA-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
3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
3-methoxychromone
O-glycosyl compound
Chromone
Glycosyl compound
Disaccharide
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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	0.07	ALOGPS
logP	-0.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	60.12 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

FDB001688

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 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] (NP0045717)

MOL for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D MOL for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D SDF for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D-SDF for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

PDB for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D PDB for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

SMILES for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

INCHI for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

Structure for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D Structure for NP0045717 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])