NP-MRD: Showing NP-Card for (3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione (NP0195587)

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Record Information

Version

2.0

Created at

2022-09-04 13:28:32 UTC

Updated at

2022-09-04 13:28:33 UTC

NP-MRD ID

NP0195587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

Description

(3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. (3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione is found in Arctostaphylos uva-ursi, Fragaria ananassa and Paeonia lactiflora. Based on a literature review very few articles have been published on (3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215282D          

 56 59  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 51 81  1  0
 53 82  1  0
 55 83  1  0
 56 84  1  0
 10 58  1  0
 12 59  1  0
 14 60  1  0
 16 61  1  0
 17 62  1  0
M  END


  Mrv1652309042215282D          

 56 59  0  0  1  0            999 V2000
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   -1.8174   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4486   -2.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3049   -2.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -5.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -5.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -5.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2081   -0.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1880   -2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9131    0.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6297    1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -0.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  6  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  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 35 43  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](O)[C@](O)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](O)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](O)(C(=O)C(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O22/c35-9-22(44)32(54,28(50)11-3-16(38)25(47)17(39)4-11)34(56,30(52)13-7-20(42)27(49)21(43)8-13)33(55,29(51)12-5-18(40)26(48)19(41)6-12)31(53)23(45)10-1-14(36)24(46)15(37)2-10/h1-8,22,35-44,46-49,54-56H,9H2/t22-,32+,33+,34+/m1/s1

> <INCHI_KEY>
ZTSPDQIDEFMKOL-HRMLOKCQSA-N

> <FORMULA>
C34H28O22

> <MOLECULAR_WEIGHT>
788.576

> <EXACT_MASS>
788.107222542

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
68.91612625955435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

> <JCHEM_LOGP>
-0.4757717173333341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.079414052131485

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.649297986234981

> <JCHEM_PKA_STRONGEST_BASIC>
-6.03749145956935

> <JCHEM_POLAR_SURFACE_AREA>
429.2600000000001

> <JCHEM_REFRACTIVITY>
181.1045

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.705  -5.966   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.874  -4.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.560  -3.621   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.393  -2.047   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.946  -3.586   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.704  -5.013   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.995  -4.932   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.569  -4.900   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.505  -9.582   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.009 -10.849   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.501  -9.595   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.860  -2.153   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.255  -1.469   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.720  -3.179   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.218  -4.031   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.879   1.650   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.771  -0.976   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.551  -0.490   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.771  -2.516   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.184  -3.552   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.437  -3.286   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.525  -0.313   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.704   0.829   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.043  -1.012   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.212  -2.165   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.874  -1.183   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.084   0.414   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.926   2.625   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.541   0.357   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.744   1.501   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.541  -1.183   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.090  -1.934   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.207  -1.953   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.219   1.511   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.175   2.459   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.611   3.153   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.043   4.656   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.477  -3.727   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.446  -0.831   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.178   0.768   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   18   32   33   44                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35                                                       
CONECT   44   31   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48    2   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₂₂

Average Mass

788.5760 Da

Monoisotopic Mass

788.10722 Da

IUPAC Name

(3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

Traditional Name

(3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@](O)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](O)(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@](O)(C(=O)C(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H28O22/c35-9-22(44)32(54,28(50)11-3-16(38)25(47)17(39)4-11)34(56,30(52)13-7-20(42)27(49)21(43)8-13)33(55,29(51)12-5-18(40)26(48)19(41)6-12)31(53)23(45)10-1-14(36)24(46)15(37)2-10/h1-8,22,35-44,46-49,54-56H,9H2/t22-,32+,33+,34+/m1/s1

InChI Key

ZTSPDQIDEFMKOL-HRMLOKCQSA-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
Arctostaphylos uva-ursi	LOTUS Database	35616633
Fragaria x ananassa	LOTUS Database	35616633
Paeonia lactiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Alkyl-phenylketone
Butyrophenone
Phenylketone
Pyrogallol derivative
Fatty alcohol
Benzenetriol
Aryl alkyl ketone
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monosaccharide
Beta-hydroxy ketone
Monocyclic benzene moiety
Alpha-diketone
Acyloin
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.48	ChemAxon
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	429.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	181.1 m³·mol⁻¹	ChemAxon
Polarizability	68.92 Å³	ChemAxon
Number of Rings	4	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

66738416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129630482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione (NP0195587)

MOL for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

3D MOL for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

3D SDF for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

3D-SDF for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

PDB for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

3D PDB for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

SMILES for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

INCHI for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

Structure for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)

3D Structure for NP0195587 ((3s,4s,5r)-5-[(1r)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione)