NP-MRD: Showing NP-Card for (8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione (NP0213482)

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Record Information

Version

2.0

Created at

2022-09-05 12:28:56 UTC

Updated at

2022-09-05 12:28:56 UTC

NP-MRD ID

NP0213482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione

Description

(8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraene-2,5,15-trione 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. Based on a literature review very few articles have been published on (8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]Tetracosa-3,16,18,20-tetraene-2,5,15-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214282D          

 54 60  0  0  1  0            999 V2000
    3.2507    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3044   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6853   -0.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -0.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1141   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 37 77  1  0
 39 78  1  0
 41 79  1  0
 44 80  1  1
 46 81  1  0
 50 82  1  0
 53 83  1  0
 54 84  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  6
  7 58  1  6
 10 59  1  0
 12 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
M  END


  Mrv1652309052214282D          

 54 60  0  0  1  0            999 V2000
    3.2507    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6853   -0.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -0.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1141   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113   -3.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -3.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -4.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -4.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -5.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -5.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -6.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -7.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -7.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -5.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130   -5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    0.3192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1351    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.7408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7168    1.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5688    1.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    2.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    1.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    0.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8165    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.1144    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  9 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 49 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3[C@H]3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC[C@H]2O[C@H]1OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O19/c36-13-4-1-12(2-5-13)3-6-17(37)24-18(38)7-14(8-19(24)39)51-33-28(44)27(43)29-21(52-33)11-50-31(45)16-10-22(41)35(49)34(47,48)25(16)23-15(32(46)53-29)9-20(40)26(42)30(23)54-35/h1-2,4-5,7-10,21,25,27-29,33,36,38-40,42-44,47-49H,3,6,11H2/t21-,25-,27-,28-,29-,33-,35?/m1/s1

> <INCHI_KEY>
QQAFUDHCTRXIDC-CLINIECNSA-N

> <FORMULA>
C35H30O19

> <MOLECULAR_WEIGHT>
754.606

> <EXACT_MASS>
754.138128746

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03287105202976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0^{4,22}.0^{8,13}.0^{16,21}]tetracosa-3,16,18,20-tetraene-2,5,15-trione

> <JCHEM_LOGP>
2.7334553873333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.428876052653028

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.688274583422184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635509170268

> <JCHEM_POLAR_SURFACE_AREA>
316.73

> <JCHEM_REFRACTIVITY>
174.11230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8R,10S,11R,12R,13S,22S)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0^{4,22}.0^{8,13}.0^{16,21}]tetracosa-3,16,18,20-tetraene-2,5,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       6.068   0.319   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.878  -0.659   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.404  -1.702   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.035  -1.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.289  -0.910   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.612  -1.697   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.956  -0.944   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.280  -1.731   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.260  -3.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.584  -4.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.564  -5.598   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.888  -6.385   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.221  -6.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.201  -7.890   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.525  -8.677   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.858  -8.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.838 -10.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.495 -10.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.475 -12.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.132 -13.229   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.808 -12.442   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.464 -13.195   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.827 -10.902   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.171 -10.149   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.897  -5.564   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.554  -6.317   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.917  -4.024   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.976   0.596   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.319   1.349   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.652   1.383   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.671   2.923   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.308   0.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.528   2.245   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.098   3.458   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.287   4.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.519   4.188   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.422   5.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.920   5.083   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.975   6.205   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.365   3.588   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.865   3.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.177   2.299   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.604   2.694   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.345   1.574   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.391   0.229   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.571  -1.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.123  -1.709   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.603  -3.172   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.247  -0.376   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.363  -1.438   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.414   0.713   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.270   0.677   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.688   1.278   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.904   2.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   13   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    9                                                       
CONECT   28    7   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    5   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   51                                                  
CONECT   43   42   36   44                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44    2   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49   42                                                       
CONECT   52   49   44   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₉

Average Mass

754.6060 Da

Monoisotopic Mass

754.13813 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C4=C3[C@H]3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC[C@H]2O[C@H]1OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C35H30O19/c36-13-4-1-12(2-5-13)3-6-17(37)24-18(38)7-14(8-19(24)39)51-33-28(44)27(43)29-21(52-33)11-50-31(45)16-10-22(41)35(49)34(47,48)25(16)23-15(32(46)53-29)9-20(40)26(42)30(23)54-35/h1-2,4-5,7-10,21,25,27-29,33,36,38-40,42-44,47-49H,3,6,11H2/t21-,25-,27-,28-,29-,33-,35?/m1/s1

InChI Key

QQAFUDHCTRXIDC-CLINIECNSA-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

Not Available

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
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
Gallic acid or derivatives
Dihydroxybenzoic acid
Butyrophenone
1-benzopyran
Chromane
Benzopyran
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenoxy compound
Resorcinol
Phenol ether
Cyclohexenone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
1,2-diol
Polyol
Oxacycle
Organoheterocyclic compound
Carbonyl hydrate
Carboxylic acid derivative
Acetal
1,1-diol
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
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	2.73	ChemAxon
pKa (Strongest Acidic)	5.69	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	316.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.11 m³·mol⁻¹	ChemAxon
Polarizability	69.03 Å³	ChemAxon
Number of Rings	7	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

163189167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione (NP0213482)

MOL for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D MOL for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D SDF for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D-SDF for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

PDB for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D PDB for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

SMILES for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

INCHI for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

Structure for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)

3D Structure for NP0213482 ((8r,10s,11r,12r,13s,22s)-10-{3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-1,11,12,18,19,23,23-heptahydroxy-6,9,14,24-tetraoxapentacyclo[18.3.1.0⁴,²².0⁸,¹³.0¹⁶,²¹]tetracosa-3,16,18,20-tetraene-2,5,15-trione)