NP-MRD: Showing NP-Card for 5-O-methylapigenin-7-beta-D-glucoside (NP0038060)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:50:46 UTC

Updated at

2021-06-30 00:10:38 UTC

NP-MRD ID

NP0038060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-O-methylapigenin-7-beta-D-glucoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL463358 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. 5-O-methylapigenin-7-beta-D-glucoside is found in Aquilaria sinensis (LOUR.) GILG. 5-O-methylapigenin-7-beta-D-glucoside was first documented in 2009 (Qi, J., et al.). Based on a literature review very few articles have been published on CHEMBL463358.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122503D          

 54 57  0  0  0  0            999 V2000
   -2.2644    2.5920    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.3425    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    0.6434    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.8484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1254   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.2293   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2422   -2.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0157    0.9082   -2.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9042   -3.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.4967   -3.8703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7266    1.3866   -2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    2.0149   -5.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5669    3.0489   -5.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.3181   -4.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1618    2.2910   -6.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3080   -3.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5132    1.7033   -3.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.8208    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0413    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -2.0064    2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -2.2970    3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -3.3839    4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.5313    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -5.5656    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -5.4564    5.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -6.4883    5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -4.3270    5.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -3.2924    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6734    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.5909    3.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.0302    4.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.3115    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.2739    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.4695    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    3.0398    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.5659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    2.2086   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    2.8619   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    0.5199   -4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    2.2343   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    0.7674   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.0765   -5.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.1571   -6.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    3.3398   -4.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.3406   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.3211   -4.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.0735   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.4016   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.6344    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -6.4525    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -6.2797    6.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -4.2298    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.4081    5.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.9116    5.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 24 25  2  0  0  0  0
  8  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
  3 32  2  0  0  0  0
 16 17  1  0  0  0  0
 19 18  2  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
 19 32  1  0  0  0  0
 10 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 14  1  0  0  0  0
 21 22  1  0  0  0  0
 14 12  1  0  0  0  0
 19 20  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 21  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  2  0  0  0  0
 30 31  2  0  0  0  0
 12  9  1  0  0  0  0
  3  2  1  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
  7 37  1  1  0  0  0
 12 42  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  0  0  0  0
 16 46  1  6  0  0  0
 17 47  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 38  1  1  0  0  0
 11 41  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 26 51  1  0  0  0  0
 18 48  1  0  0  0  0
  4 36  1  0  0  0  0
 29 54  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.2644    2.5920    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.3425    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    0.6434    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.8484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1254   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.2293   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2422   -2.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0157    0.9082   -2.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9042   -3.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.4967   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.3866   -2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    2.0149   -5.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5669    3.0489   -5.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.3181   -4.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1618    2.2910   -6.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3080   -3.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5132    1.7033   -3.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.8208    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0413    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -2.0064    2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -2.2970    3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -3.3839    4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.5313    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -5.5656    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -5.4564    5.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -6.4883    5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -4.3270    5.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -3.2924    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6734    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.5909    3.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.0302    4.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.3115    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.2739    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.4695    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    3.0398    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.5659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    2.2086   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    2.8619   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    0.5199   -4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    2.2343   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    0.7674   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.0765   -5.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.1571   -6.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    3.3398   -4.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.3406   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.3211   -4.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.0735   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.4016   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.6344    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -6.4525    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -6.2797    6.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -4.2298    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.4081    5.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.9116    5.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 24 25  2  0
  8  7  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 12 13  1  0
 25 26  1  0
 14 15  1  0
  5  4  2  0
  3 32  2  0
 16 17  1  0
 19 18  2  0
 18  5  1  0
  5  6  1  0
  3  4  1  0
 19 32  1  0
 10 11  1  0
  7 16  1  0
 16 14  1  0
 21 22  1  0
 14 12  1  0
 19 20  1  0
 32 30  1  0
 30 29  1  0
 29 21  2  0
 21 20  1  0
 22 23  2  0
 30 31  2  0
 12  9  1  0
  3  2  1  0
 23 24  1  0
  2  1  1  0
  9 10  1  0
  7  6  1  0
  7 37  1  1
 12 42  1  6
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  6
 17 47  1  0
 10 39  1  0
 10 40  1  0
  9 38  1  1
 11 41  1  0
 23 49  1  0
 24 50  1  0
 27 52  1  0
 28 53  1  0
 26 51  1  0
 18 48  1  0
  4 36  1  0
 29 54  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306202122503D          

 54 57  0  0  0  0            999 V2000
   -2.2644    2.5920    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.3425    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    0.6434    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.8484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1254   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.2293   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2422   -2.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0157    0.9082   -2.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9042   -3.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.4967   -3.8703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7266    1.3866   -2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    2.0149   -5.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5669    3.0489   -5.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.3181   -4.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1618    2.2910   -6.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3080   -3.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5132    1.7033   -3.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.8208    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0413    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -2.0064    2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -2.2970    3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -3.3839    4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.5313    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -5.5656    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -5.4564    5.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -6.4883    5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -4.3270    5.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -3.2924    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6734    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.5909    3.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.0302    4.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.3115    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.2739    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.4695    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    3.0398    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.5659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    2.2086   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    2.8619   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    0.5199   -4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    2.2343   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    0.7674   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.0765   -5.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.1571   -6.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    3.3398   -4.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.3406   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.3211   -4.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.0735   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.4016   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.6344    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -6.4525    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -6.2797    6.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -4.2298    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.4081    5.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.9116    5.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 24 25  2  0  0  0  0
  8  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
  3 32  2  0  0  0  0
 16 17  1  0  0  0  0
 19 18  2  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
 19 32  1  0  0  0  0
 10 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 14  1  0  0  0  0
 21 22  1  0  0  0  0
 14 12  1  0  0  0  0
 19 20  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 21  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  2  0  0  0  0
 30 31  2  0  0  0  0
 12  9  1  0  0  0  0
  3  2  1  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
  7 37  1  1  0  0  0
 12 42  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 15 45  1  0  0  0  0
 16 46  1  6  0  0  0
 17 47  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  9 38  1  1  0  0  0
 11 41  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 26 51  1  0  0  0  0
 18 48  1  0  0  0  0
  4 36  1  0  0  0  0
 29 54  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
FODVPXDSRQJMQU-MIUGBVLSSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.161875857129594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.0654849036666662

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200187609049408

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.723951958047374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586716

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
109.54059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.2644    2.5920    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.3425    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    0.6434    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.8484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1254   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.2293   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2422   -2.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0157    0.9082   -2.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9042   -3.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.4967   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.3866   -2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    2.0149   -5.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5669    3.0489   -5.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.3181   -4.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1618    2.2910   -6.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3080   -3.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5132    1.7033   -3.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.8208    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0413    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -2.0064    2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -2.2970    3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -3.3839    4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.5313    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -5.5656    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -5.4564    5.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -6.4883    5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -4.3270    5.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -3.2924    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6734    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.5909    3.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.0302    4.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.3115    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.2739    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.4695    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    3.0398    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.5659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    2.2086   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    2.8619   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    0.5199   -4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    2.2343   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    0.7674   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.0765   -5.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.1571   -6.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    3.3398   -4.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.3406   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.3211   -4.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.0735   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.4016   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.6344    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -6.4525    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -6.2797    6.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -4.2298    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.4081    5.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.9116    5.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 24 25  2  0
  8  7  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 12 13  1  0
 25 26  1  0
 14 15  1  0
  5  4  2  0
  3 32  2  0
 16 17  1  0
 19 18  2  0
 18  5  1  0
  5  6  1  0
  3  4  1  0
 19 32  1  0
 10 11  1  0
  7 16  1  0
 16 14  1  0
 21 22  1  0
 14 12  1  0
 19 20  1  0
 32 30  1  0
 30 29  1  0
 29 21  2  0
 21 20  1  0
 22 23  2  0
 30 31  2  0
 12  9  1  0
  3  2  1  0
 23 24  1  0
  2  1  1  0
  9 10  1  0
  7  6  1  0
  7 37  1  1
 12 42  1  6
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  6
 17 47  1  0
 10 39  1  0
 10 40  1  0
  9 38  1  1
 11 41  1  0
 23 49  1  0
 24 50  1  0
 27 52  1  0
 28 53  1  0
 26 51  1  0
 18 48  1  0
  4 36  1  0
 29 54  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.264   2.592   2.544  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.711   1.343   2.015  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.664   0.643   1.476  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.400   0.848   0.113  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.392   0.125  -0.523  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.025   0.229  -1.835  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.654   1.242  -2.636  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.016   0.908  -2.915  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667   1.904  -3.728  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.136   1.497  -3.870  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.727   1.387  -2.573  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.980   2.015  -5.095  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.567   3.049  -5.885  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.494   2.318  -4.898  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.162   2.291  -6.175  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.150   1.308  -3.950  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.513   1.703  -3.726  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.329  -0.821   0.208  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.050  -1.041   1.560  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.804  -2.006   2.181  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.541  -2.297   3.508  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.369  -3.384   4.064  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.626  -4.531   3.298  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.417  -5.566   3.804  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.961  -5.456   5.077  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.727  -6.488   5.531  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.731  -4.327   5.854  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.938  -3.292   5.346  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.391  -1.673   4.240  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.188  -0.591   3.637  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.977   0.030   4.335  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.947  -0.312   2.205  0.00  0.00           C+0
HETATM   33  H   UNK     0      -1.987   3.274   1.732  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.423   2.470   3.235  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.096   3.040   3.095  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.016   1.566  -0.419  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.583   2.209  -2.118  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.632   2.862  -3.192  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.232   0.520  -4.356  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.707   2.234  -4.442  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.160   0.767  -2.075  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.087   1.077  -5.653  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.971   3.157  -6.654  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.361   3.340  -4.520  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.119   2.341  -5.974  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.187   0.321  -4.428  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.873   1.073  -3.071  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.109  -1.402  -0.280  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.206  -4.634   2.300  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.607  -6.452   3.206  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.031  -6.280   6.430  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.158  -4.230   6.847  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.781  -2.408   5.960  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.608  -1.912   5.274  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3   32    4    2                                                  
CONECT    4    5    3   36                                                  
CONECT    5    4   18    6                                                  
CONECT    6    5    7                                                       
CONECT    7    8   16    6   37                                             
CONECT    8    9    7                                                       
CONECT    9    8   12   10   38                                             
CONECT   10   11    9   39   40                                             
CONECT   11   10   41                                                       
CONECT   12   13   14    9   42                                             
CONECT   13   12   43                                                       
CONECT   14   15   16   12   44                                             
CONECT   15   14   45                                                       
CONECT   16   17    7   14   46                                             
CONECT   17   16   47                                                       
CONECT   18   19    5   48                                                  
CONECT   19   18   32   20                                                  
CONECT   20   19   21                                                       
CONECT   21   22   29   20                                                  
CONECT   22   28   21   23                                                  
CONECT   23   22   24   49                                                  
CONECT   24   25   23   50                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   51                                                       
CONECT   27   25   28   52                                                  
CONECT   28   27   22   53                                                  
CONECT   29   30   21   54                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30                                                            
CONECT   32    3   19   30                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -2.2644    2.5920    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.3425    2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638    0.6434    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.8484    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.1254   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    0.2293   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2422   -2.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0157    0.9082   -2.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    1.9042   -3.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.4967   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266    1.3866   -2.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    2.0149   -5.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5669    3.0489   -5.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.3181   -4.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1618    2.2910   -6.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3080   -3.9504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5132    1.7033   -3.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.8208    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0413    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -2.0064    2.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -2.2970    3.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -3.3839    4.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.5313    3.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -5.5656    3.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -5.4564    5.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -6.4883    5.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307   -4.3270    5.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -3.2924    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -1.6734    4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.5909    3.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.0302    4.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.3115    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.2739    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    2.4695    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    3.0398    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    1.5659   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    2.2086   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    2.8619   -3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    0.5199   -4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    2.2343   -4.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    0.7674   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.0765   -5.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    3.1571   -6.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    3.3398   -4.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.3406   -5.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.3211   -4.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.0735   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.4016   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -4.6344    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -6.4525    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -6.2797    6.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -4.2298    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.4081    5.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -1.9116    5.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 24 25  2  0
  8  7  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 12 13  1  0
 25 26  1  0
 14 15  1  0
  5  4  2  0
  3 32  2  0
 16 17  1  0
 19 18  2  0
 18  5  1  0
  5  6  1  0
  3  4  1  0
 19 32  1  0
 10 11  1  0
  7 16  1  0
 16 14  1  0
 21 22  1  0
 14 12  1  0
 19 20  1  0
 32 30  1  0
 30 29  1  0
 29 21  2  0
 21 20  1  0
 22 23  2  0
 30 31  2  0
 12  9  1  0
  3  2  1  0
 23 24  1  0
  2  1  1  0
  9 10  1  0
  7  6  1  0
  7 37  1  1
 12 42  1  6
 13 43  1  0
 14 44  1  1
 15 45  1  0
 16 46  1  6
 17 47  1  0
 10 39  1  0
 10 40  1  0
  9 38  1  1
 11 41  1  0
 23 49  1  0
 24 50  1  0
 27 52  1  0
 28 53  1  0
 26 51  1  0
 18 48  1  0
  4 36  1  0
 29 54  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₀

Average Mass

446.4080 Da

Monoisotopic Mass

446.12130 Da

IUPAC Name

2-(4-hydroxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(4-hydroxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(OC([H])([H])[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C22H22O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChI Key

FODVPXDSRQJMQU-MIUGBVLSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aquilaria sinensis (LOUR.) GILG	JEOL database	Qi, J., et al, Chem. Pharm. Bull. 57, 134 (2009)

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-methoxyflavonoid-skeleton
Monohydroxyflavonoid
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	0.8	ALOGPS
logP	-0.065	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.54 m³·mol⁻¹	ChemAxon
Polarizability	45.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24692181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25209614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qi, J., et al. (2009). Qi, J., et al, Chem. Pharm. Bull. 57, 134 (2009). Chem. Pharm. Bull..

Showing NP-Card for 5-O-methylapigenin-7-beta-D-glucoside (NP0038060)

MOL for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

3D MOL for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

3D SDF for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

3D-SDF for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

PDB for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

3D PDB for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

SMILES for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

INCHI for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

Structure for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)

3D Structure for NP0038060 (5-O-methylapigenin-7-beta-D-glucoside)