Np mrd loader

Showing NP-Card for pelargonidin-3,5-diglucoside (NP0339472)

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Record Information
Version2.0
Created at2024-09-11 22:00:56 UTC
Updated at2024-09-11 22:00:57 UTC
NP-MRD IDNP0339472
Secondary Accession NumbersNone
Natural Product Identification
Common Namepelargonidin-3,5-diglucoside
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339472 (pelargonidin-3,5-diglucoside)

167642
  Mrv0541 02271201592D          

 43 46  0  0  1  0            999 V2000
    5.2223    2.5784    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650   -3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -2.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7534    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0745   -2.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7938   -2.0123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -1.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3649   -1.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8033   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.7216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3744   -1.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
 25  4  1  6  0  0  0
  4 30  1  0  0  0  0
 26  5  1  6  0  0  0
  5 29  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 22 11  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  2  0  0  0  0
 15 37  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  2   1  -1  14   1
M  END
Download

3D MOL for NP0339472 (pelargonidin-3,5-diglucoside)

Download
3D SDF for NP0339472 (pelargonidin-3,5-diglucoside)
167642
  Mrv0541 02271201592D          

 43 46  0  0  1  0            999 V2000
    5.2223    2.5784    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650   -3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -2.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7534    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0745   -2.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7938   -2.0123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -1.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3649   -1.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8033   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.7216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3744   -1.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
 25  4  1  6  0  0  0
  4 30  1  0  0  0  0
 26  5  1  6  0  0  0
  5 29  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 22 11  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  2  0  0  0  0
 15 37  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  2   1  -1  14   1
M  END
> <DATABASE_ID>
NP0339472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1

> <INCHI_KEY>
DIRROHKULXIUCB-DHJOXOLYSA-N

> <FORMULA>
C27H31ClO15

> <MOLECULAR_WEIGHT>
630.979

> <EXACT_MASS>
630.135148029

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.109655134018666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium chloride

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.9919000000000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369900666728402

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6600037875215214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

> <JCHEM_REFRACTIVITY>
146.42099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pelargonidin 3,5-diglucoside chloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339472 (pelargonidin-3,5-diglucoside)
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PDB for NP0339472 (pelargonidin-3,5-diglucoside)
HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 167642                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1 Cl   UNK     0       9.748   4.813   0.000  0.00  0.00          Cl-1
HETATM    2  O   UNK     0       8.415  -2.117   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.108  -1.431   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081   0.193   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.441  -1.400   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.414  -4.427   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.081  -5.967   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.055  -6.051   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.740  -4.542   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.414  -1.347   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.405  -4.480   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.748  -5.967   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.100  -2.247   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.748   3.273   0.000  0.00  0.00           O+1
HETATM   15  O   UNK     0      15.185   3.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.080   5.583   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.747  -3.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081  -4.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.072  -4.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.415  -3.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.747  -2.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.748  -3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.415  -3.657   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.433  -2.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.081  -1.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.766  -2.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.748  -4.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.775  -1.462   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.459   0.139   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.415   0.963   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.082   0.963   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.748   0.193   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.415   2.503   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.082   2.503   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.854   0.931   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.459   3.326   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.854   2.535   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.081   3.273   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.081   4.813   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.747   2.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.747   5.583   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414   3.273   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.414   4.813   0.000  0.00  0.00           C+0
CONECT    2   23   25                                                       
CONECT    3   24   26                                                       
CONECT    4   25   30                                                       
CONECT    5   26   29                                                       
CONECT    6   17                                                            
CONECT    7   18                                                            
CONECT    8   19                                                            
CONECT    9   20                                                            
CONECT   10   21                                                            
CONECT   11   22                                                            
CONECT   12   27                                                            
CONECT   13   28                                                            
CONECT   14   33   34                                                       
CONECT   15   37                                                            
CONECT   16   43                                                            
CONECT   17    6   18   21                                                  
CONECT   18    7   17   23                                                  
CONECT   19    8   20   22                                                  
CONECT   20    9   19   24                                                  
CONECT   21   10   17   25                                                  
CONECT   22   11   19   26                                                  
CONECT   23    2   18   27                                                  
CONECT   24    3   20   28                                                  
CONECT   25    2    4   21                                                  
CONECT   26    3    5   22                                                  
CONECT   27   12   23                                                       
CONECT   28   13   24                                                       
CONECT   29    5   31   35                                                  
CONECT   30    4   32   33                                                  
CONECT   31   29   32   34                                                  
CONECT   32   30   31                                                       
CONECT   33   14   30   38                                                  
CONECT   34   14   31   36                                                  
CONECT   35   29   37                                                       
CONECT   36   34   37                                                       
CONECT   37   15   35   36                                                  
CONECT   38   33   39   40                                                  
CONECT   39   38   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   43                                                       
CONECT   43   16   41   42                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

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3D PDB for NP0339472 (pelargonidin-3,5-diglucoside)
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SMILES for NP0339472 (pelargonidin-3,5-diglucoside)
[Cl-].OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0339472 (pelargonidin-3,5-diglucoside)
InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
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SynonymsNot Available
Chemical FormulaC27H31ClO15
Average Mass630.9790 Da
Monoisotopic Mass630.13515 Da
IUPAC Name7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium chloride
Traditional Namepelargonidin 3,5-diglucoside chloride
CAS Registry NumberNot Available
SMILES
[Cl-].OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
InChI KeyDIRROHKULXIUCB-DHJOXOLYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-5-O-glycosides  
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
    • 

  • Anthocyanidin-5-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organic zwitterion
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organic oxygen compound
    • 

  • Organic chloride salt
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.1ALOGPS
logP-2ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area252.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity146.42 m³·mol⁻¹ChemAxon
Polarizability57.11 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031090  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound167642  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available