Showing NP-Card for Apigenin 7-apiosyl-glucoside (NP0046289)

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Record Information
Version2.0
Created at2022-03-17 19:55:38 UTC
Updated at2022-03-17 19:55:38 UTC
NP-MRD IDNP0046289
Secondary Accession NumbersNone
Natural Product Identification
Common NameApigenin 7-apiosyl-glucoside
Description Apigenin 7-apiosyl-glucoside is found in Crotalaria podocarpa and Gonocaryum calleryanum .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046289 (Apigenin 7-apiosyl-glucoside)

  Mrv0541 02241220372D          

 40 44  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    0.6878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2021    0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5946   -0.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1625   -0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3378   -0.7405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    3.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0869    3.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4186    2.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4171    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710    3.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480    4.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1398    4.7888    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 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
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  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 30  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 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 36  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  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
 31 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
 33 39  1  6  0  0  0
 38 40  1  0  0  0  0
M  END
Download

3D MOL for NP0046289 (Apigenin 7-apiosyl-glucoside)

Download
3D SDF for NP0046289 (Apigenin 7-apiosyl-glucoside)
  Mrv0541 02241220372D          

 40 44  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    0.6878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2021    0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5946   -0.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1625   -0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3378   -0.7405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5550   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    3.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0869    3.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4186    2.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4171    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710    3.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6480    4.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1398    4.7888    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 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  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
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
  3 17  1  0  0  0  0
  2 30  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 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 36  1  0  0  0  0
 25 30  1  1  0  0  0
 31 32  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
 31 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
 33 39  1  6  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1

> <INCHI_KEY>
OMWBSQBBFSNJKL-WJIQGHJMSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.4921

> <EXACT_MASS>
564.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86095080934571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.8378780196666665

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.93298938657189

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305402238503069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
131.7285

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046289 (Apigenin 7-apiosyl-glucoside)
Download
PDB for NP0046289 (Apigenin 7-apiosyl-glucoside)
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      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.231  -0.028   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.038   1.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.577   1.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.310  -0.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.503  -1.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.964  -1.382   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.236  -2.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.849  -0.156   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.384   2.553   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.305   2.639   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.870   6.398   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.349   7.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.889   7.859   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.362   6.393   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.115   5.490   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.112   3.950   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -12.826   5.915   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -11.796   9.103   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.410   7.615   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.328   8.939   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   19   30                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   18                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   15                                                            
CONECT   19    2    3                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   20   24   30                                                  
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   36                                                       
CONECT   30    2   25                                                       
CONECT   31   32   35                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38   39                                             
CONECT   34   33   35   37                                                  
CONECT   35   34   31   36                                                  
CONECT   36   29   35                                                       
CONECT   37   34                                                            
CONECT   38   33   40                                                       
CONECT   39   33                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

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3D PDB for NP0046289 (Apigenin 7-apiosyl-glucoside)
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SMILES for NP0046289 (Apigenin 7-apiosyl-glucoside)
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
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INCHI for NP0046289 (Apigenin 7-apiosyl-glucoside)
InChI=1S/C26H28O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
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SynonymsNot Available
Chemical FormulaC26H28O14
Average Mass564.4921 Da
Monoisotopic Mass564.14791 Da
IUPAC Name7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Name7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
InChI Identifier
InChI=1S/C26H28O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
InChI KeyOMWBSQBBFSNJKL-WJIQGHJMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Chamaemelum nobileFooDB
Crotalaria podocarpaLOTUS Database
Gonocaryum calleryanumPlant
Matricaria recutitaFooDB
Petroselinum crispumFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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-0.11ALOGPS
logP-0.84ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area225.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity131.73 m³·mol⁻¹ChemAxon
Polarizability53.86 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 IDFDB003909  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101926832  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available