NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0214806)

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Record Information

Version

2.0

Created at

2022-09-05 14:12:54 UTC

Updated at

2022-09-05 14:12:54 UTC

NP-MRD ID

NP0214806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Description

Mudanpioside J 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. [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is found in Paeonia suffruticosa. [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate was first documented in 2015 (PMID: 25230378). Based on a literature review very few articles have been published on Mudanpioside J (PMID: 35851114).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216122D          

 45 51  0  0  1  0            999 V2000
   -6.3250    3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7243    0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3066    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1973    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 42  2  0  0  0  0
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 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
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    6.6513   -4.5226   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9372   -4.0047    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 31 65  1  0
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 31 67  1  0
 36 71  1  1
 37 72  1  0
 38 73  1  6
 39 74  1  0
 40 75  1  6
 41 76  1  0
M  END


  Mrv1652309052216122D          

 45 51  0  0  1  0            999 V2000
   -6.3250    3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1138    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7243    0.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3066    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.6422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7907    1.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    4.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    1.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3877    0.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -0.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3310   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6874   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    1.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1001    1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    1.8643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4146    2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    1.5444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9356    2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1887    2.5794    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  1  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4[C@@]2(COC(=O)C2=CC=CC=C2)[C@H]2O[C@]4(O)C[C@]3(C)O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
WQDKJKKWQBBKSZ-DYMNNOMASA-N

> <FORMULA>
C31H34O14

> <MOLECULAR_WEIGHT>
630.599

> <EXACT_MASS>
630.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.73975769299591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_LOGP>
1.6475132860000015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.545165152094553

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990526501877042

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092933620307

> <JCHEM_POLAR_SURFACE_AREA>
199.9

> <JCHEM_REFRACTIVITY>
147.56980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <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  C   UNK     0     -11.807   6.940   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.580   6.009   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.773   4.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.546   3.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.738   2.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.511   1.092   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.704  -0.436   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.092   1.689   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.865   0.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.446   1.355   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.219   0.424   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.799   1.021   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.572   0.090   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.847   0.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.368   1.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.983   1.199   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.476   2.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770   3.782   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.602   5.077   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.141   5.004   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.846   3.636   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.973   6.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.267   7.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.099   8.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.637   8.891   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.343   7.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.511   6.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.044   1.981   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.590   0.337   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.548  -0.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.618  -2.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.137  -1.059   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.651   0.503   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.016  -0.209   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.593   1.762   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.606   2.549   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.187   3.146   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.833   3.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.641   5.008   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.253   2.883   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.480   3.814   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.158   1.425   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.385   2.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.192   3.884   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.419   4.815   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17   30                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   14   18   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   17   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   14   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   16   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   12   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   10   41                                                  
CONECT   41   40                                                            
CONECT   42    5   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₁₄

Average Mass

630.5990 Da

Monoisotopic Mass

630.19486 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4[C@@]2(COC(=O)C2=CC=CC=C2)[C@H]2O[C@]4(O)C[C@]3(C)O2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s1

InChI Key

WQDKJKKWQBBKSZ-DYMNNOMASA-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
Paeonia suffruticosa	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
Terpene glycoside
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Aromatic monoterpenoid
Benzoate ester
Pinane monoterpenoid
Methoxyphenol
Nopinane monoterpenoid
Monoterpenoid
Benzoic acid or derivatives
Methoxybenzene
Benzoyl
Furofuran
Phenoxy compound
Anisole
Phenol ether
Phenol
Oxepane
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Meta-dioxane
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen 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	1.65	ChemAxon
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.57 m³·mol⁻¹	ChemAxon
Polarizability	60.74 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

10216683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21593828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiao C, Wu M, Chen Y, Zhang Y, Zhao X, Zheng X: Revealing metabolomic variations in Cortex Moutan from different root parts using HPLC-MS method. Phytochem Anal. 2015 Jan-Feb;26(1):86-93. doi: 10.1002/pca.2539. Epub 2014 Sep 17. [PubMed:25230378 ]
Li J, Chen TT, Sun NN, Yang B, Zhang MT, Yin SY, Zhang ZB, Zhang SC, Jia XB, Feng L: [Role and mechanism of Cortex Moutan components in inhibiting production of toxic advanced glycation end products (AGEs)]. Zhongguo Zhong Yao Za Zhi. 2022 Jun;47(12):3215-3223. doi: 10.19540/j.cnki.cjcmm.20211208.301. [PubMed:35851114 ]
LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0214806)

MOL for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

PDB for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

Structure for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0214806 ([(2r,3s,4s,5r,6s)-6-{[(1r,2s,3r,5r,6r,8s)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)