NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0168163)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 03:53:32 UTC

Updated at

2022-09-03 03:53:33 UTC

NP-MRD ID

NP0168163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate

Description

{3,4,5-Trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Ehretia ovalifolia. {3,4,5-Trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518252D          

 56 60  0  0  0  0            999 V2000
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 30 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 14 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   12.3078    0.5894   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0412   -0.7795   -2.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694   -1.3121   -2.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -0.5427   -2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   -1.0962   -2.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -0.3342   -2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.9328   -2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393    1.0198   -2.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    1.8300   -1.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721    1.4450   -0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2374    2.3391   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    2.2859    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7695    1.1302    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    0.9752    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    2.0423    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    1.8489    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.6179    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.3631    2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    1.3479    2.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6511    1.3126    1.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    1.3314    2.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0313    1.7043    1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217    0.9944    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8665   -0.2597    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867   -1.0153    1.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2262   -0.8095   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1377   -0.0604   -2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4845   -0.5917   -3.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4082    0.1313   -4.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9957    1.4486   -4.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332   -1.8992   -3.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2774   -2.4190   -4.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -2.6446   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4678   -3.9520   -2.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5800   -4.7695   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729   -2.1052   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    0.0697    3.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2399   -1.0015    2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.3385    4.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6687    0.8776    5.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.2834    3.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9294    2.5610    4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.4780    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.2979    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.3845    0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.7052    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    2.5564    1.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7889    2.5654    3.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    1.4724    1.8593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9669    0.2305    2.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    1.5828    0.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2368    0.6264    0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967   -2.4598   -2.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -3.2398   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6500   -2.6765   -3.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655   -3.4764   -3.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    0.7366   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    0.9743   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9527    1.1448   -3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517    0.5032   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.8921   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    2.8732   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    0.3934   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    3.1796    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    3.0486    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.7438    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    2.3474    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.1753    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453    2.7734    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610    1.8736    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7866    0.9549   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154    1.9830   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6660    1.9591   -5.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711    1.5436   -5.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6010   -3.3767   -4.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0484   -4.2371   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582   -5.0957   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2243   -5.6607   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7397   -2.6947   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8490   -0.2150    3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -0.8631    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.6436    4.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508    0.6127    6.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.8767    4.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    3.1009    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -1.4756    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -2.9843    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -2.7283    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -3.4472    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    3.5219    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    3.3743    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    1.7084    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232   -0.3643    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.6279    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    0.9175    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -2.9522   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2738   -4.3182   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6626   -4.4613   -3.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 21 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 17 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 12 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 55  3  1  0
 51 10  1  0
 44 14  1  0
 41 19  1  0
 36 26  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
 53 96  1  0
 54 97  1  0
 56 98  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  6
 12 64  1  6
 15 65  1  0
 16 66  1  0
 19 67  1  1
 21 68  1  1
 22 69  1  0
 22 70  1  0
 27 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  1
 38 81  1  0
 39 82  1  1
 40 83  1  0
 41 84  1  1
 42 85  1  0
 43 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  6
 48 91  1  0
 49 92  1  1
 50 93  1  0
 51 94  1  1
 52 95  1  0
M  END


  Mrv1533004231518252D          

 56 60  0  0  0  0            999 V2000
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 30 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 14 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OCC1OC(OC2=CC=C(OC3OC(COC(=O)C4=CC(OC)=C(O)C(OC)=C4)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O20/c1-47-20-9-15(5-7-18(20)37)33(45)51-13-25-28(40)30(42)32(44)36(56-25)54-19-8-6-17(12-21(19)48-2)53-35-31(43)29(41)27(39)24(55-35)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3

> <INCHI_KEY>
MOSYHCNUQHYTFQ-UHFFFAOYSA-N

> <FORMULA>
C36H42O20

> <MOLECULAR_WEIGHT>
794.712

> <EXACT_MASS>
794.226943752

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.17159062566594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.582762977333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097549077010925

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.328577025238076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491104813999513

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
183.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338 -25.410   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.340 -23.870   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.675 -20.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.342 -20.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.343 -21.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      38.677 -19.250   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.678 -21.560   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      44.011 -20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      44.011 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      44.011 -23.870   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      41.344 -25.410   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      33.342 -25.410   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      28.007 -25.410   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   30                                                       
CONECT   41   25   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   23   46                                                  
CONECT   46   45                                                            
CONECT   47   21   48                                                       
CONECT   48   47   18   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   16   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   14   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₆H₄₂O₂₀

Average Mass

794.7120 Da

Monoisotopic Mass

794.22694 Da

IUPAC Name

{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OCC1OC(OC2=CC=C(OC3OC(COC(=O)C4=CC(OC)=C(O)C(OC)=C4)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H42O20/c1-47-20-9-15(5-7-18(20)37)33(45)51-13-25-28(40)30(42)32(44)36(56-25)54-19-8-6-17(12-21(19)48-2)53-35-31(43)29(41)27(39)24(55-35)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3

InChI Key

MOSYHCNUQHYTFQ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ehretia ovalifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid alkyl ester
O-glycosyl compound
Glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.17	ALOGPS
logP	0.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	183.77 m³·mol⁻¹	ChemAxon
Polarizability	77.17 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

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0168163)

MOL for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0168163 ({3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate)