NP-MRD: Showing NP-Card for 3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate (NP0211746)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 10:09:42 UTC

Updated at

2022-09-05 10:09:42 UTC

NP-MRD ID

NP0211746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate

Description

3-Ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate 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. 3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate is found in Schinus terebinthifolia. 3-Ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523482D          

 27 28  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -2.8875    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    6.3214   -0.9320    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    0.3119    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288    0.7681    0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -0.0336    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -1.1856    1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    0.4545    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.3823    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    0.0666   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -0.7155   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -0.0886    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -0.7248    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -0.0454    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474   -0.6916    0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.2522    1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.8864    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -2.0300   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -2.6970   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -2.6471   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -3.9757   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.9991   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -2.6465   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.3464   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.8389   -1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.1847   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.4408   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    1.7218   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.5179   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -0.6561   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -1.6058    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -1.3908    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714    1.1161    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667    0.0037    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.3662    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.9429    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788    2.9609    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252    1.7708    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    1.4252    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -3.6359   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -4.4458   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.3826   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    2.7367   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    4.1033   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    3.4287   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 26  6  1  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  7 33  1  0
 23 41  1  0
 25 42  1  0
 27 43  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
M  END


  Mrv1533004251523482D          

 27 28  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -2.8875    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=CC(=C(O)C(O)=C1O)C1=CC(C(=O)OC)=C(O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O10/c1-3-27-17(25)9-5-7(11(19)15(23)13(9)21)6-4-8(16(24)26-2)12(20)14(22)10(6)18/h4-5,18-23H,3H2,1-2H3

> <INCHI_KEY>
UQLYMCXRTDACLV-UHFFFAOYSA-N

> <FORMULA>
C17H16O10

> <MOLECULAR_WEIGHT>
380.305

> <EXACT_MASS>
380.074346715

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85289989809295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,3,4-trihydroxy-5-[2,3,4-trihydroxy-5-(methoxycarbonyl)phenyl]benzoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
3.462841130666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.608662844806862

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8931494568950615

> <JCHEM_PKA_STRONGEST_BASIC>
-4.33499563790883

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
91.8788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2,3,4-trihydroxy-5-[2,3,4-trihydroxy-5-(methoxycarbonyl)phenyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13                                                            
CONECT   15    8   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
3-Ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylic acid	Generator

Chemical Formula

C₁₇H₁₆O₁₀

Average Mass

380.3050 Da

Monoisotopic Mass

380.07435 Da

IUPAC Name

ethyl 2,3,4-trihydroxy-5-[2,3,4-trihydroxy-5-(methoxycarbonyl)phenyl]benzoate

Traditional Name

ethyl 2,3,4-trihydroxy-5-[2,3,4-trihydroxy-5-(methoxycarbonyl)phenyl]benzoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=CC(=C(O)C(O)=C1O)C1=CC(C(=O)OC)=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C17H16O10/c1-3-27-17(25)9-5-7(11(19)15(23)13(9)21)6-4-8(16(24)26-2)12(20)14(22)10(6)18/h4-5,18-23H,3H2,1-2H3

InChI Key

UQLYMCXRTDACLV-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
Schinus terebinthifolia	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
Biphenol
Biphenyl
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Benzoate ester
Salicylic acid or derivatives
5-unsubstituted pyrrogallol
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	2.13	ALOGPS
logP	3.46	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.88 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate (NP0211746)

MOL for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D MOL for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D SDF for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D-SDF for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

PDB for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D PDB for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

SMILES for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

INCHI for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

Structure for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)

3D Structure for NP0211746 (3-ethyl 3'-methyl 4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-3,3'-dicarboxylate)