NP-MRD: Showing NP-Card for 4,2'-Dihydroxychalcone 4-glucoside (NP0054870)

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Record Information

Version

2.0

Created at

2022-04-28 01:05:07 UTC

Updated at

2022-04-28 01:05:07 UTC

NP-MRD ID

NP0054870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,2'-Dihydroxychalcone 4-glucoside

Description

4,2'-Dihydroxychalcone 4-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, 4,2'-dihydroxychalcone 4-glucoside is considered to be a flavonoid. 4,2'-Dihydroxychalcone 4-glucoside is found in Adhatoda vasica . Based on a literature review very few articles have been published on 4,2'-Dihydroxychalcone 4-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304282203052D          

 29 31  0  0  1  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  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
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.1460    2.9020    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.6716    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    1.2024    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.1415   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -0.0267   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.2176   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -1.4786   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.5538   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.8812   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.1206   -0.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0147   -0.7941    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.4386    1.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8566   -0.8619    2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907   -0.4927    2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -1.1984    0.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4524   -1.0466    0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.6576   -1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5669   -1.7447   -2.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    0.0434   -1.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5508    1.4297   -1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.6103    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.8772    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    1.2674    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    2.1405    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    1.8244    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    0.6297   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -0.2302   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    0.0841   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.8641   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    1.9494    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -0.6436   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.9402   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -2.4193   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.8465    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570    0.6206    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -0.4376    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -1.9790    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270    0.4688    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -2.2612    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8474   -1.7689    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114    0.0051   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837   -2.2990   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -0.2256   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    1.6113   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.3586    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.8152    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214    3.1023    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    2.5179    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646    0.3728   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5122   -1.1834   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -1.7275   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 23  1  0
 23 28  2  0
 28 29  1  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 24  2  0
  5 22  1  0
 22 21  2  0
 10 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 12  1  0
 21  8  1  0
 24 23  1  0
 14 38  1  0
 13 36  1  0
 13 37  1  0
 12 35  1  6
 10 34  1  1
  7 33  1  0
  6 32  1  0
  4 31  1  0
  3 30  1  0
 29 51  1  0
 27 50  1  0
 26 49  1  0
 25 48  1  0
 24 47  1  0
 22 46  1  0
 21 45  1  0
 19 43  1  6
 20 44  1  0
 17 41  1  6
 18 42  1  0
 15 39  1  6
 16 40  1  0
M  END

  Mrv1652304282203052D          

 29 31  0  0  1  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  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
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)C3=C(O)C=CC=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-8-5-12(6-9-13)7-10-16(24)14-3-1-2-4-15(14)23/h1-10,17-23,25-27H,11H2/b10-7+/t17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
HKSOEGFPZGFKTM-WXHGGZEVSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.399

> <EXACT_MASS>
402.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.094793953765965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2-hydroxyphenyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.6651265723333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200142951810346

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.194454158354468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
102.98319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(2-hydroxyphenyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29    3                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₈

Average Mass

402.3990 Da

Monoisotopic Mass

402.13147 Da

IUPAC Name

(2E)-1-(2-hydroxyphenyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(2-hydroxyphenyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)C3=C(O)C=CC=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-8-5-12(6-9-13)7-10-16(24)14-3-1-2-4-15(14)23/h1-10,17-23,25-27H,11H2/b10-7+/t17-,18-,19+,20-,21-/m1/s1

InChI Key

HKSOEGFPZGFKTM-WXHGGZEVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Adhatoda vasica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Cinnamylphenol
Alkyl glycoside
Cinnamic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Aryl ketone
Styrene
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Vinylogous acid
Enone
Acryloyl-group
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120190 )

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	1.11	ALOGPS
logP	1.67	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.98 m³·mol⁻¹	ChemAxon
Polarizability	41.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KNApSAcK ID

C00007183

Chemspider ID

24845946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,2'-Dihydroxychalcone 4-glucoside (NP0054870)

MOL for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

3D MOL for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

3D SDF for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

3D-SDF for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

PDB for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

3D PDB for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

SMILES for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

INCHI for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

Structure for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)

3D Structure for NP0054870 (4,2'-Dihydroxychalcone 4-glucoside)