NP-MRD: Showing NP-Card for 3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0156478)

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Record Information

Version

2.0

Created at

2022-09-02 13:41:25 UTC

Updated at

2022-09-02 13:41:25 UTC

NP-MRD ID

NP0156478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Description

3-(3-{[1,1'-Biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Carpophyllum angustifolium, Cystophora retroflexa, Cystophora torulosa and Himanthalia elongata. Based on a literature review very few articles have been published on 3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215412D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022215412D          

 54 59  0  0  0  0            999 V2000
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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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
   -3.4663   -2.3888    0.0000 O   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
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    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
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 42 52  2  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 54  2  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(OC2=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H26O18/c37-12-1-13(38)3-17(2-12)52-36-26(53-34-24(48)10-22(46)30(32(34)50)28-18(42)4-14(39)5-19(28)43)8-16(41)9-27(36)54-35-25(49)11-23(47)31(33(35)51)29-20(44)6-15(40)7-21(29)45/h1-11,37-51H

> <INCHI_KEY>
OZKZALLNOXHURP-UHFFFAOYSA-N

> <FORMULA>
C36H26O18

> <MOLECULAR_WEIGHT>
746.586

> <EXACT_MASS>
746.111913997

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.172996036483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
5.215078264

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.601117776772858

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.002287223939324

> <JCHEM_PKA_STRONGEST_BASIC>
-5.502082686452799

> <JCHEM_POLAR_SURFACE_AREA>
331.14

> <JCHEM_REFRACTIVITY>
184.76630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

> <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      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.471  -4.459   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -16.004   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26                                                            
CONECT   28   18   12   29                                                  
CONECT   29   28                                                            
CONECT   30   10   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   52                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   52                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43   51                                                  
CONECT   51   50                                                            
CONECT   52   42   36   53                                                  
CONECT   53   52                                                            
CONECT   54    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₆O₁₈

Average Mass

746.5860 Da

Monoisotopic Mass

746.11191 Da

IUPAC Name

3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Traditional Name

3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

CAS Registry Number

Not Available

SMILES

OC1=CC(OC2=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(O)C(=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1

InChI Identifier

InChI=1S/C36H26O18/c37-12-1-13(38)3-17(2-12)52-36-26(53-34-24(48)10-22(46)30(32(34)50)28-18(42)4-14(39)5-19(28)43)8-16(41)9-27(36)54-35-25(49)11-23(47)31(33(35)51)29-20(44)6-15(40)7-21(29)45/h1-11,37-51H

InChI Key

OZKZALLNOXHURP-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
Carpophyllum angustifolium	LOTUS Database	35616633
Cystophora retroflexa	LOTUS Database	35616633
Cystophora torulosa	LOTUS Database	35616633
Himanthalia elongata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Biphenol
Diphenylether
Biphenyl
Diaryl ether
Benzenetriol
Phloroglucinol derivative
Resorcinol
Phenol ether
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	3.6	ALOGPS
logP	5.22	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	331.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.77 m³·mol⁻¹	ChemAxon
Polarizability	69.17 Å³	ChemAxon
Number of Rings	6	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

163192730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0156478)

MOL for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D MOL for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D SDF for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D-SDF for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

PDB for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D PDB for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

SMILES for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

INCHI for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

Structure for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D Structure for NP0156478 (3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)