NP-MRD: Showing NP-Card for (2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid (NP0143327)

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Record Information

Version

2.0

Created at

2022-09-01 22:03:27 UTC

Updated at

2022-09-01 22:03:27 UTC

NP-MRD ID

NP0143327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

Description

(2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. (2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is found in Salvia officinalis. Based on a literature review very few articles have been published on (2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200032D          

 52 56  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 52  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022200032D          

 52 56  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.1064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7728   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   -0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.1064    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
  2  4  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 35 44  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C(=O)O[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28+,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
SUYLTDFWHNXGDX-YJROXGMRSA-N

> <FORMULA>
C36H32O16

> <MOLECULAR_WEIGHT>
720.636

> <EXACT_MASS>
720.16903495

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86751953920074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.334823199999999

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4127496791468386

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8106905839186527

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289267032030051

> <JCHEM_POLAR_SURFACE_AREA>
289.03999999999996

> <JCHEM_REFRACTIVITY>
175.9514

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.423  -3.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.963  -3.399   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.733  -4.733   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.733  -2.065   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.273  -2.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.043  -0.732   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.583  -0.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.353   0.602   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.893   0.602   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.663  -0.732   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.203  -0.732   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.893  -2.065   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.663  -3.399   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.353  -2.065   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.043  -3.399   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.583  -3.399   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.273  -4.733   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -4.488   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -6.028   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -6.798   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -8.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -9.108   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334 -10.648   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -8.338   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334  -9.108   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -6.798   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.245  -3.399   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.295  -3.399   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.065  -4.733   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.605  -4.733   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.375  -3.399   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.915  -3.399   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.605  -2.065   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.375  -0.732   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.065  -2.065   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   44                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   22   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   18   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44   35   17   45                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₆H₃₂O₁₆

Average Mass

720.6360 Da

Monoisotopic Mass

720.16903 Da

IUPAC Name

(2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(1R,2R,3R,4R)-2-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C(=O)O[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28+,29-,30-,31-,32-/m1/s1

InChI Key

SUYLTDFWHNXGDX-YJROXGMRSA-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
Salvia officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Stilbene
Tetracarboxylic acid or derivatives
3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.91	ALOGPS
logP	4.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	289.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.95 m³·mol⁻¹	ChemAxon
Polarizability	67.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160944642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid (NP0143327)

MOL for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

3D MOL for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

3D SDF for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

3D-SDF for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

PDB for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

3D PDB for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

SMILES for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

INCHI for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

Structure for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)

3D Structure for NP0143327 ((2s)-2-[(1r,2r,3r,4r)-2-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid)