NP-MRD: Showing NP-Card for 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate (NP0268149)

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Record Information

Version

2.0

Created at

2022-09-08 13:10:41 UTC

Updated at

2022-09-08 13:10:41 UTC

NP-MRD ID

NP0268149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

Description

Prodelphinidin A2 3'-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Prodelphinidin A2 3'-gallate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, prodelphinidin A2 3'-gallate has been detected, but not quantified in, tea. 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate is found in Morella rubra. This could make prodelphinidin A2 3'-gallate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311212D          

 55 62  0  0  0  0            999 V2000
   -1.3166    3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8568    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5122   -2.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 16 62  1  0
 18 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 36 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END


  Mrv0541 05061311212D          

 55 62  0  0  0  0            999 V2000
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   -0.7715   -5.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    4.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3693    3.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    2.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    0.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -1.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -2.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -3.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -2.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    2.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    3.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    4.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    5.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    5.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    6.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    5.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2  3  2  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 55  1  0  0  0  0
 50 51  1  0  0  0  0
 50 54  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2

> <INCHI_KEY>
WXQMTHFXSUBUEQ-UHFFFAOYSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.6074

> <EXACT_MASS>
760.127564092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28466269399448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.568005336999999

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.6261432826268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.96503665250318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
316.98

> <JCHEM_REFRACTIVITY>
183.92280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.458   5.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.698   4.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.136   3.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.333   4.616   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.770   4.064   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.134   2.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.893   1.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.544   0.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.785  -0.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.290  -1.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.031  -2.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.956  -4.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.310  -5.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.223  -5.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.869  -7.163   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.981  -8.422   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.627  -9.820   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.425  -2.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.454  -3.656   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.135  -4.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.787  -3.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.758  -2.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.077  -1.372   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.047   0.168   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.198  -6.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.552  -8.282   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.440  -9.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.414   8.211   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.655   6.690   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.092   6.138   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.289   7.106   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.177   5.305   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.063   3.784   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.501   3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.741   1.710   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.528   0.877   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.090   0.325   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.850  -1.196   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.412  -1.749   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.427  -3.356   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.384  -3.181   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.802  -4.400   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.403  -7.303   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.514  -4.715   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.614   5.857   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.812   4.888   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.855   7.378   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.658   8.347   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.898   9.868   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.336  10.420   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.533   9.452   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.292   7.931   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.970  10.004   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.576  11.942   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.299  10.837   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13   40   44                                             
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   10   21   23                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   13   26                                                       
CONECT   26   16   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   28   30                                                  
CONECT   30    4   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33   45                                                       
CONECT   33    6   32   34                                                  
CONECT   34    2   33   35                                                  
CONECT   35    8   34                                                       
CONECT   36   37                                                            
CONECT   37    7   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39    9   38   40                                                  
CONECT   40   12   39                                                       
CONECT   41   11                                                            
CONECT   42   19                                                            
CONECT   43   15                                                            
CONECT   44   12   21                                                       
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   47   51                                                       
CONECT   53   51                                                            
CONECT   54   50                                                            
CONECT   55   49                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Value	Source
Prodelphinidin a2 3'-gallic acid	Generator
Epigallocatechin-(2beta->7,4beta->8)-epigallocatechin-3-O-gallate	HMDB
9,17,19,21-Tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₂₈O₁₈

Average Mass

760.6074 Da

Monoisotopic Mass

760.12756 Da

IUPAC Name

9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

Traditional Name

9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2

InChI Key

WXQMTHFXSUBUEQ-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
Morella rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Not Available

Substituents

Not Available

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	3.12	ALOGPS
logP	4.57	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	316.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	183.92 m³·mol⁻¹	ChemAxon
Polarizability	73.28 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039730

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019369

KNApSAcK ID

C00009315

Chemspider ID

20019474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14521014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate (NP0268149)

MOL for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

PDB for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

Structure for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0268149 (9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)