Np mrd loader

Showing NP-Card for Vitexin 2''-xyloside (NP0046561)

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Record Information
Version2.0
Created at2022-03-17 20:07:55 UTC
Updated at2022-03-17 20:07:55 UTC
NP-MRD IDNP0046561
Secondary Accession NumbersNone
Natural Product Identification
Common NameVitexin 2''-xyloside
Description Vitexin 2''-xyloside is found in Cotoneaster thymaefolia.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046561 (Vitexin 2''-xyloside)


  Mrv0541 02241212532D          

 40 44  0  0  0  0            999 V2000
   -3.2705   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2706    1.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9850    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9850    0.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2705    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8190    0.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5640   -0.7743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7390   -0.7743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4841    0.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6995    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2167   -0.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 30  2  0  0  0  0
 30  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
 14 10  1  0  0  0  0
 10 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 27  1  6  0  0  0
 24 23  1  0  0  0  0
 23 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 36  1  6  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
Download

3D MOL for NP0046561 (Vitexin 2''-xyloside)

Download
3D SDF for NP0046561 (Vitexin 2''-xyloside)

  Mrv0541 02241212532D          

 40 44  0  0  0  0            999 V2000
   -3.2705   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2706    1.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9850    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9850    0.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2705    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8190    0.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5640   -0.7743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7390   -0.7743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4841    0.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6995    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0490   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2167   -0.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 30  2  0  0  0  0
 30  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
 14 10  1  0  0  0  0
 10 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 27  1  6  0  0  0
 24 23  1  0  0  0  0
 23 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 36  1  6  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1

> <INCHI_KEY>
BBUDILRMCLBZGM-AOGPCRGDSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.4921

> <EXACT_MASS>
564.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
53.545807347363635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.1911324750000003

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.615094379331

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198727014484249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143482294141

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
132.48299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046561 (Vitexin 2''-xyloside)
Download
PDB for NP0046561 (Vitexin 2''-xyloside)
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      -6.105  -4.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.439  -3.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.439  -1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771  -1.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  -3.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.438  -4.125   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.438  -1.045   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.104  -1.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -3.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.045   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.438  -5.665   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.772  -1.045   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.105  -5.665   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.563  -1.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770   0.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.563   1.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.897   0.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897  -1.045   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.231   1.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.771   1.265   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.771   2.805   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.105   3.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.439   2.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.439   1.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.105   0.495   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.772   3.575   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.105   5.115   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.438   3.575   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.438   5.115   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.105  -1.045   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.483   0.924   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.729   0.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.253  -1.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.713  -1.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.237   0.019   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.772   0.495   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.808  -2.691   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.158  -2.691   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.193   0.495   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -15.338  -0.536   0.000  0.00  0.00           O+0
CONECT    1    2    5   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2   30   12                                                  
CONECT    4   30    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    8   14   15                                                  
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    1                                                            
CONECT   14   10   18                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   14   17                                                       
CONECT   19   17                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   36                                                  
CONECT   25   20   24   30                                                  
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
CONECT   30    3    4   25                                                  
CONECT   31   32   35                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   31   34   36                                                  
CONECT   36   24   35                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

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3D PDB for NP0046561 (Vitexin 2''-xyloside)
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SMILES for NP0046561 (Vitexin 2''-xyloside)
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
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INCHI for NP0046561 (Vitexin 2''-xyloside)
InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1
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SynonymsNot Available
Chemical FormulaC26H28O14
Average Mass564.4921 Da
Monoisotopic Mass564.14791 Da
IUPAC Name8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry Number3681-93-4
SMILES
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1
InChI KeyBBUDILRMCLBZGM-AOGPCRGDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus limonFooDB
Cotoneaster thymaefoliaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid 8-C-glycosides  
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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-0.33ALOGPS
logP-1.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity132.48 m³·mol⁻¹ChemAxon
Polarizability53.55 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 IDFDB004985  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available