NP-MRD: Showing NP-Card for 2''-Galloylastragalin (NP0048786)

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Record Information

Version

2.0

Created at

2022-03-17 21:02:09 UTC

Updated at

2022-03-17 21:02:09 UTC

NP-MRD ID

NP0048786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2''-Galloylastragalin

Description

2''-Galloylastragalin is found in Euphorbia humifusa, Euphorbia maculata , Polygonum lapathifolium and Polygonum nodosum.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241218232D          

 43 47  0  0  0  0            999 V2000
   -1.4288    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  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
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv0541 02241218232D          

 43 47  0  0  0  0            999 V2000
   -1.4288    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    3.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  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
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2

> <INCHI_KEY>
UWIQWJHBYRTKAL-UHFFFAOYSA-N

> <FORMULA>
C28H24O15

> <MOLECULAR_WEIGHT>
600.4812

> <EXACT_MASS>
600.111520098

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43867120520345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.743333909333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.946786524792675

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424648205061857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491253967970154

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
143.05929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.667   1.154   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.999  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.999  -2.694   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -3.464   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.333   1.154   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.333  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.667  -1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.667  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.333  -3.464   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.999  -3.464   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.001  -5.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.333  -5.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -5.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.333  -2.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001  -3.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.333  -2.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.333  -1.154   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.001  -0.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.001   1.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.333   1.924   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.154   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.999  -5.773   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.333   1.924   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.333   3.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   4.233   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   5.773   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.333  -1.154   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.999  -1.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.333  -0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.667  -1.154   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.999  -0.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667   4.233   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.333   3.464   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.001   4.233   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.001   5.773   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.999  -2.694   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.333  -3.464   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.333  -5.003   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.667  -2.694   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.999  -3.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4   18                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    4    9                                                       
CONECT   11    9                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18    5   17   19                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   30                                                       
CONECT   24   14                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   23   29   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   22   35   37                                                  
CONECT   37   26   36   38                                                  
CONECT   38   37                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   33   40   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄O₁₅

Average Mass

600.4812 Da

Monoisotopic Mass

600.11152 Da

IUPAC Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

76343-90-3

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2

InChI Key

UWIQWJHBYRTKAL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Diospyros kaki	FooDB	KNAPSACK
Euphorbia humifusa	Plant	KNApSAcK
Euphorbia maculata	Plant	KNApSAcK
Persicaria lapathifolia	Plant	KNApSAcK
Polygonum nodosum	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
Chromone
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
Benzoate ester
1-benzopyran
Benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
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	2.16	ALOGPS
logP	1.74	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.06 m³·mol⁻¹	ChemAxon
Polarizability	56.44 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

FDB016485

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13889199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2''-Galloylastragalin (NP0048786)

MOL for NP0048786 (2''-Galloylastragalin)

3D MOL for NP0048786 (2''-Galloylastragalin)

3D SDF for NP0048786 (2''-Galloylastragalin)

3D-SDF for NP0048786 (2''-Galloylastragalin)

PDB for NP0048786 (2''-Galloylastragalin)

3D PDB for NP0048786 (2''-Galloylastragalin)

SMILES for NP0048786 (2''-Galloylastragalin)

INCHI for NP0048786 (2''-Galloylastragalin)

Structure for NP0048786 (2''-Galloylastragalin)

3D Structure for NP0048786 (2''-Galloylastragalin)