NP-MRD: Showing NP-Card for Cyanidin 3,5-diglucoside (NP0337867)

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Record Information

Version

2.0

Created at

2024-09-11 12:48:32 UTC

Updated at

2024-09-11 12:48:32 UTC

NP-MRD ID

NP0337867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3,5-diglucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315202D          

 43 47  0  0  0  0            999 V2000
   -4.2866   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5730   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.3598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8580   -0.3598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.5278    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4279    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8580   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    3.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  6  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  6  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  6  0  0  0
 18 17  1  1  0  0  0
 35 43  1  6  0  0  0
M  CHG  1  25   1
M  END


  Mrv2104 05262315202D          

 43 47  0  0  0  0            999 V2000
   -4.2866   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5730   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.3598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8580   -0.3598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.5278    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4279    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8580   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    3.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  6  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  6  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  6  0  0  0
 18 17  1  1  0  0  0
 35 43  1  6  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
NP0337867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/s2

> <INCHI_KEY>
RDFLLVCQYHQOBU-NZXOOWBMNA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.528

> <EXACT_MASS>
611.160661338

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30822336617542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
-2.2763

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9915186352882115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395411034516

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
148.40190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -8.002  -0.672   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.670   0.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -2.212   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.670  -2.982   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.003   0.099   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.668  -0.672   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   0.099   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334   1.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668   2.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.668   3.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   4.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001   3.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001   2.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.333   1.638   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.665   2.408   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.000   1.638   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.000   0.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -0.672   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.667   0.099   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.668  -2.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.003  -2.982   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.003  -4.522   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.003   4.719   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.333   4.719   0.000  0.00  0.00           O+1
HETATM   26  C   UNK     0       2.665   3.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.000   4.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000   6.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   7.029   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   8.569   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.665  -0.672   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.665  -2.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.333  -2.982   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.333  -4.522   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.000  -2.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -2.212   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.667  -2.982   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335   3.948   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.667   4.719   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.667   6.259   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   7.029   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.982   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.000  -4.522   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   19   31   17                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19                                                            
CONECT   21    7   22   42                                                  
CONECT   22    4   21   23                                                  
CONECT   23   22                                                            
CONECT   24   11                                                            
CONECT   25   13   26                                                       
CONECT   26   16   25   27                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   43                                                  
CONECT   36   19   35   37                                                  
CONECT   37   36                                                            
CONECT   38   27   39                                                       
CONECT   39   38   40                                                       
CONECT   40   29   39   41                                                  
CONECT   41   40                                                            
CONECT   42   21                                                            
CONECT   43   35                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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Synonyms

Not Available

Chemical Formula

C₂₇H₃₁O₁₆

Average Mass

611.5280 Da

Monoisotopic Mass

611.16066 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/s2

InChI Key

RDFLLVCQYHQOBU-NZXOOWBMNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-2.3	ChemAxon
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	58.31 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

Not Available

Showing NP-Card for Cyanidin 3,5-diglucoside (NP0337867)

MOL for NP0337867 (Cyanidin 3,5-diglucoside)

3D MOL for NP0337867 (Cyanidin 3,5-diglucoside)

3D SDF for NP0337867 (Cyanidin 3,5-diglucoside)

3D-SDF for NP0337867 (Cyanidin 3,5-diglucoside)

PDB for NP0337867 (Cyanidin 3,5-diglucoside)

3D PDB for NP0337867 (Cyanidin 3,5-diglucoside)

SMILES for NP0337867 (Cyanidin 3,5-diglucoside)

INCHI for NP0337867 (Cyanidin 3,5-diglucoside)

Structure for NP0337867 (Cyanidin 3,5-diglucoside)

3D Structure for NP0337867 (Cyanidin 3,5-diglucoside)