NP-MRD: Showing NP-Card for Quercetin 3,7-diglucoside (NP0048745)

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Record Information

Version

2.0

Created at

2022-03-17 21:01:31 UTC

Updated at

2022-03-17 21:01:31 UTC

NP-MRD ID

NP0048745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3,7-diglucoside

Description

Quercetin 3,7-diglucoside is found in Abies nephrolepis, Physalis alkekengi var. franchetii , Annona warmingiana, Baptisia alba, Bassia muricata, Brassia muricata, Campanula glomerata, Chenopodium album, Chrysanthemum indicum , Corydalis bungeana, Delonix elata, Equisetum laevigatum, Euonymus maackii, Fumaria parviflora , Geranium dissectum , Guatteria australis, Guatteria villosissima, Hemerocallis fulva, Heuchera micrantha, Leucophysalis spp., Linanthus spp., Lotus polyphyllos, Macroptilium lathyroides, Maesa lanceolata, Marah oreganus, Morus alba, Petunia x hybrida, Potentilla anserina, Ranunculus peltatus, Retama sphaerocarpa, Salix alba, Sedum acre , Sisymbrium spp., Thalassia ciliatum, Thalassodendron ciliatum, Tribulus pentandrus, Ulex europaeus , Verbesina encelioides , Vitis sp. and Zea mays. Quercetin 3,7-diglucoside was first documented in 1987 (PMID: 24301889).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304202017302D          

 44 48  0  0  1  0            999 V2000
   11.6613   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3764   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3753   -3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284   -7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900   -3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -1.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9434   -7.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5159   -4.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830   -0.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6577   -7.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2302   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -1.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3729   -7.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6693   -2.1037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3735   -6.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9459   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -2.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6589   -5.8127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8063   -0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -8.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8046   -3.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115   -5.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6571   -8.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2295   -5.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871   -7.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -2.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883   -5.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -3.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314   -3.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977   -2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441   -6.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6595   -4.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
 14  6  1  1  0  0  0
  6 28  1  0  0  0  0
 15  7  1  1  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  6  0  0  0
 18 21  1  0  0  0  0
 18 34  1  6  0  0  0
 19 25  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  1  0  0  0
 21 23  1  0  0  0  0
 21 37  1  1  0  0  0
 22 26  1  0  0  0  0
 22 38  1  6  0  0  0
 23 27  1  0  0  0  0
 23 39  1  6  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 44  1  0  0  0  0
 26 40  1  1  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  1  0  0  0
M  END


  Mrv1652304202017302D          

 44 48  0  0  1  0            999 V2000
   11.6613   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3764   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3753   -3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284   -7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900   -3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -1.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9434   -7.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5159   -4.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830   -0.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6577   -7.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2302   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -1.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3729   -7.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6693   -2.1037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3735   -6.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9459   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9453   -4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -2.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6589   -5.8127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8063   -0.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278   -8.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8058   -2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8046   -3.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115   -5.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6571   -8.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2295   -5.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871   -7.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -2.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883   -5.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -3.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314   -3.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977   -2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441   -6.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6595   -4.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
 14  6  1  1  0  0  0
  6 28  1  0  0  0  0
 15  7  1  1  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  6  0  0  0
 18 21  1  0  0  0  0
 18 34  1  6  0  0  0
 19 25  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  1  0  0  0
 21 23  1  0  0  0  0
 21 37  1  1  0  0  0
 22 26  1  0  0  0  0
 22 38  1  6  0  0  0
 23 27  1  0  0  0  0
 23 39  1  6  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 44  1  0  0  0  0
 26 40  1  1  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0048745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <INCHI_KEY>
BNSCASRSSGJHQH-DEFKTLOSSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.90318323822308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-2.412903389333334

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570246144277403

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083797138579668

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.41989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      21.768  -4.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.103  -3.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.101  -7.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.116  -8.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.452  -6.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.439  -1.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.093 -13.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.767  -6.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.117  -7.008   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.436  -4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.435  -6.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.449  -9.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.764  -7.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.115  -2.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.428 -13.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.763  -8.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.782  -1.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.761 -13.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.096  -9.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.449  -2.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.096 -13.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.449  -3.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.097 -11.621   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.432  -7.012   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.431  -8.551   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.783  -4.697   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.763 -10.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.438  -0.083   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      19.092 -15.466   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.771  -3.937   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.769  -7.016   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.448 -10.846   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.781  -0.077   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.760 -15.468   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.095 -10.849   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.115  -1.616   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      24.429 -13.931   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.116  -4.697   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.432 -10.852   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.783  -6.238   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.099  -6.241   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.116  -3.928   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.429 -11.619   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.764  -9.322   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    8   11                                                       
CONECT    4    9   12                                                       
CONECT    5    9   13                                                       
CONECT    6   14   28                                                       
CONECT    7   15   29                                                       
CONECT    8    1    3   24                                                  
CONECT    9    4    5   40                                                  
CONECT   10    2   11   30                                                  
CONECT   11    3   10   31                                                  
CONECT   12    4   16   32                                                  
CONECT   13    5   16   41                                                  
CONECT   14    6   17   42                                                  
CONECT   15    7   18   43                                                  
CONECT   16   12   13   19                                                  
CONECT   17   14   20   33                                                  
CONECT   18   15   21   34                                                  
CONECT   19   16   25   35                                                  
CONECT   20   17   22   36                                                  
CONECT   21   18   23   37                                                  
CONECT   22   20   26   38                                                  
CONECT   23   21   27   39                                                  
CONECT   24    8   25   41                                                  
CONECT   25   19   24   44                                                  
CONECT   26   22   40   42                                                  
CONECT   27   23   43   44                                                  
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40    9   26                                                       
CONECT   41   13   24                                                       
CONECT   42   14   26                                                       
CONECT   43   15   27                                                       
CONECT   44   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
3,7-Diglucosylquercetin	ChEBI
Quercetin 3,7-O-diglucoside	ChEBI
Quercetin-3,7-O-beta-diglucopyranoside	ChEBI
Quercetin-3,7-O-b-diglucopyranoside	Generator
Quercetin-3,7-O-β-diglucopyranoside	Generator

Chemical Formula

C₂₇H₃₀O₁₇

Average Mass

626.5169 Da

Monoisotopic Mass

626.14830 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

6892-74-6

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

InChI Key

BNSCASRSSGJHQH-DEFKTLOSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nephrolepis	LOTUS Database	35616633
Alkekengi officinarum var. franchetii	Plant	KNApSAcK
Annona warmingiana	Plant	KNApSAcK
Baptisia alba	Plant	KNApSAcK
Bassia muricata	LOTUS Database	35616633
Brassia muricata	Plant	KNApSAcK
Campanula glomerata	Plant	KNApSAcK
Carthamus tinctorius	FooDB	KNAPSACK
Chenopodium album	LOTUS Database	35616633
Chrysanthemum indicum	Plant	KNApSAcK
Corydalis bungeana	LOTUS Database	35616633
Delonix elata	LOTUS Database	35616633
Equisetum laevigatum	Plant	KNApSAcK
Euonymus maackii	Plant	KNApSAcK
Fumaria parviflora	Plant	KNApSAcK
Geranium dissectum	Plant	KNApSAcK
Guatteria australis	Plant	KNApSAcK
Guatteria villosissima	Plant	KNApSAcK
Hemerocallis fulva	LOTUS Database	35616633
Heuchera micrantha	Plant	KNApSAcK
Leucophysalis spp.	Plant	KNApSAcK
Linanthus spp.	Plant	KNApSAcK
Lotus polyphyllos	Plant	KNApSAcK
Macroptilium lathyroides	Plant	KNApSAcK
Maesa lanceolata	LOTUS Database	35616633
Marah oreganus	Plant	KNApSAcK
Morus alba	LOTUS Database	35616633
Petunia x hybrida	Plant	KNApSAcK
Potentilla anserina	LOTUS Database	35616633
Ranunculus peltatus	LOTUS Database	35616633
Retama sphaerocarpa	LOTUS Database	35616633
Salix alba	LOTUS Database	35616633
Sedum acre	Plant	KNApSAcK
Sisymbrium	FooDB	KNAPSACK
Sisymbrium spp.	Plant	KNApSAcK
Thalassia ciliatum	Plant	KNApSAcK
Thalassodendron ciliatum	LOTUS Database	35616633
Tribulus pentandrus	Plant	KNApSAcK
Trigonella foenum-graecum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ulex europaeus	Plant	KNApSAcK
Verbesina encelioides	Plant	KNApSAcK
Vitis	FooDB	KNAPSACK
Vitis sp.	Plant	KNApSAcK
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Monosaccharide
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	-0.8	ALOGPS
logP	-2.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.42 m³·mol⁻¹	ChemAxon
Polarizability	58.9 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

FDB016393

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-8033

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10121947

PDB ID

Not Available

ChEBI ID

131497

Good Scents ID

Not Available

References

General References

Kamel MS, Mohamed KM, Hassanean HA, Ohtani K, Kasai R, Yamasaki K: Acylated flavonoid glycosides from Bassia muricata. Phytochemistry. 2001 Aug;57(8):1259-62. doi: 10.1016/s0031-9422(01)00240-0. [PubMed:11454355 ]
Wilson A: Flavonoid pigments in chalkhill blue (Lysandra coridon Poda) and other lycaenid butterflies. J Chem Ecol. 1987 Mar;13(3):473-93. doi: 10.1007/BF01880094. [PubMed:24301889 ]
Mohammed MM, Hamdy AH, El-Fiky NM, Mettwally WS, El-Beih AA, Kobayashi N: Anti-influenza A virus activity of a new dihydrochalcone diglycoside isolated from the Egyptian seagrass Thalassodendron ciliatum (Forsk.) den Hartog. Nat Prod Res. 2014;28(6):377-82. doi: 10.1080/14786419.2013.869694. Epub 2014 Jan 21. [PubMed:24443884 ]
Al-Taweel AM, Abdel-Kader MS, Fawzy GA, Perveen S, Maher HM, Al-Zoman NZ, Al-Shehri MM, Al-Johar H, Al-Showiman H: Isolation of flavonoids from Delonix elata and determination of its rutin content using capillary electrophoresis. Pak J Pharm Sci. 2015 Sep;28(5 Suppl):1897-903. [PubMed:26525033 ]

Showing NP-Card for Quercetin 3,7-diglucoside (NP0048745)

MOL for NP0048745 (Quercetin 3,7-diglucoside)

3D MOL for NP0048745 (Quercetin 3,7-diglucoside)

3D SDF for NP0048745 (Quercetin 3,7-diglucoside)

3D-SDF for NP0048745 (Quercetin 3,7-diglucoside)

PDB for NP0048745 (Quercetin 3,7-diglucoside)

3D PDB for NP0048745 (Quercetin 3,7-diglucoside)

SMILES for NP0048745 (Quercetin 3,7-diglucoside)

INCHI for NP0048745 (Quercetin 3,7-diglucoside)

Structure for NP0048745 (Quercetin 3,7-diglucoside)

3D Structure for NP0048745 (Quercetin 3,7-diglucoside)