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Showing NP-Card for Kaempferol 3-xylosylglucoside (NP0049432)

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Record Information
Version2.0
Created at2022-03-17 21:12:27 UTC
Updated at2022-03-17 21:12:27 UTC
NP-MRD IDNP0049432
Secondary Accession NumbersNone
Natural Product Identification
Common NameKaempferol 3-xylosylglucoside
DescriptionKaempferol 3-xylosylglucoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-xylosylglucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-xylosylglucoside is found, on average, in the highest concentration within a few different foods, such as yellow wax beans, green beans, and common beans. Kaempferol 3-xylosylglucoside has also been detected, but not quantified in, brassicas and horseradish. Kaempferol 3-xylosylglucoside is found in Bergenia crassifolia. This could make kaempferol 3-xylosylglucoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049432 (Kaempferol 3-xylosylglucoside)


  Mrv0541 02241220562D          

 41 45  0  0  0  0            999 V2000
   -3.2151    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -2.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -4.6518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2736   -5.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4497   -5.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1541   -4.7216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0004   -6.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -6.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -4.8753    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  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
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 27 14  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 37 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  1  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for NP0049432 (Kaempferol 3-xylosylglucoside)

Download
3D SDF for NP0049432 (Kaempferol 3-xylosylglucoside)

  Mrv0541 02241220562D          

 41 45  0  0  0  0            999 V2000
   -3.2151    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -2.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -4.6518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2736   -5.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4497   -5.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1541   -4.7216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0004   -6.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -6.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -4.8753    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  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 27 14  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 37 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  1  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1

> <INCHI_KEY>
XZTRGHMNLXAJPZ-DGBSRBSYSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.6927371022824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.9817706779999993

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142642796506

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889538134489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043828814

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
133.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049432 (Kaempferol 3-xylosylglucoside)
Download
PDB for NP0049432 (Kaempferol 3-xylosylglucoside)
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  O   UNK     0      -6.002   0.825   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.668   0.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334   0.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   0.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -1.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667  -2.255   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.667  -3.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.668  -1.485   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334  -2.255   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.334  -3.795   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.667   0.825   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667   0.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -1.485   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.001  -2.255   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.668   0.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.668   2.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334   3.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   2.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.001   0.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   0.055   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.002   3.135   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.667  -4.565   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.667  -6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.001  -6.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.334  -6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.334  -4.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.001  -3.795   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.668  -3.795   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.668  -6.875   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.001  -8.415   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.667  -6.875   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.667  -8.415   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.351  -7.844   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.643  -8.683   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.244 -10.171   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.706 -10.251   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.154  -8.814   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.867 -11.543   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.213 -11.368   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.080  -8.131   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.277  -9.101   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13    6   12   14                                                  
CONECT   14   13   27                                                       
CONECT   15   16   20                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   12   18   20                                                  
CONECT   20   15   19                                                       
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   14   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   37                                                       
CONECT   33   34   37                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   32   36   33                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0049432 (Kaempferol 3-xylosylglucoside)
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SMILES for NP0049432 (Kaempferol 3-xylosylglucoside)
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
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INCHI for NP0049432 (Kaempferol 3-xylosylglucoside)
InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1
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Synonyms
ValueSource
3,4',5,7-Tetrahydroxyflavone 3-xylosylglucosideHMDB
Kaempferol 3-O-xylosyl-glucosideHMDB
Chemical FormulaC26H28O15
Average Mass580.4915 Da
Monoisotopic Mass580.14282 Da
IUPAC Name3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry Number29322-07-4
SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1
InChI KeyXZTRGHMNLXAJPZ-DGBSRBSYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Armoracia rusticanaFooDB
Bergenia crassifoliaLOTUS Database
Phaseolus vulgarisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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-0.18ALOGPS
logP-0.98ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.75 m³·mol⁻¹ChemAxon
Polarizability55.69 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039507  
DrugBank IDNot Available
Phenol Explorer Compound ID367  
FoodDB IDFDB019115  
KNApSAcK IDNot Available
Chemspider ID30777351  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752667  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available