NP-MRD: Showing NP-Card for 4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol (NP0205644)

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Record Information

Version

2.0

Created at

2022-09-05 01:36:05 UTC

Updated at

2022-09-05 01:36:05 UTC

NP-MRD ID

NP0205644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol

Description

4,15-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-11,22,23,24-tetrol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol is found in Berchemia pakistanica. 4,15-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-11,22,23,24-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513192D          

 66 72  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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.4289    0.8250    0.0000 C   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
   -0.0000    0.8250    0.0000 O   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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    5.7750    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
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    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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  7 50  1  0  0  0  0
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 16 61  1  0  0  0  0
 10 61  1  0  0  0  0
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  5 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
  3 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

130136  0  0  0  0  0  0  0  0999 V2000
   -9.6116    0.6373    2.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7205   -0.1196    2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191513192D          

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M  END
> <DATABASE_ID>
NP0205644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2COC3C(O)C(C)OC(OCC(CC4=CC=C(O)C=C4)C(CC4=CC=C(O)C(OC)=C4)COC4C(O)C(C)OC(OCC2CC2=CC=C(O)C=C2)C4O)C3O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H64O16/c1-27-43(55)47-45(57)49(65-27)63-25-33(17-29-5-11-37(51)12-6-29)36(20-32-10-16-40(54)42(22-32)60-4)24-62-48-44(56)28(2)66-50(46(48)58)64-26-34(18-30-7-13-38(52)14-8-30)35(23-61-47)19-31-9-15-39(53)41(21-31)59-3/h5-16,21-22,27-28,33-36,43-58H,17-20,23-26H2,1-4H3

> <INCHI_KEY>
QHIRLPWODQGGQS-UHFFFAOYSA-N

> <FORMULA>
C50H64O16

> <MOLECULAR_WEIGHT>
921.046

> <EXACT_MASS>
920.419435981

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
99.11415641663139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.856620483333334

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.09410650419604

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.669426853526174

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6164065088047357

> <JCHEM_POLAR_SURFACE_AREA>
235.67999999999995

> <JCHEM_REFRACTIVITY>
240.3666

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   61                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   61                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   19   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30                                                       
CONECT   39   28   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   59                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   59                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    7   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   52                                                       
CONECT   59   47   41   60                                                  
CONECT   60   59                                                            
CONECT   61   16   10   62                                                  
CONECT   62   61                                                            
CONECT   63    5   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64    3   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₄O₁₆

Average Mass

921.0460 Da

Monoisotopic Mass

920.41944 Da

IUPAC Name

4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol

Traditional Name

4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COC3C(O)C(C)OC(OCC(CC4=CC=C(O)C=C4)C(CC4=CC=C(O)C(OC)=C4)COC4C(O)C(C)OC(OCC2CC2=CC=C(O)C=C2)C4O)C3O)=CC=C1O

InChI Identifier

InChI=1S/C50H64O16/c1-27-43(55)47-45(57)49(65-27)63-25-33(17-29-5-11-37(51)12-6-29)36(20-32-10-16-40(54)42(22-32)60-4)24-62-48-44(56)28(2)66-50(46(48)58)64-26-34(18-30-7-13-38(52)14-8-30)35(23-61-47)19-31-9-15-39(53)41(21-31)59-3/h5-16,21-22,27-28,33-36,43-58H,17-20,23-26H2,1-4H3

InChI Key

QHIRLPWODQGGQS-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
Berchemia pakistanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	5.86	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	235.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	240.37 m³·mol⁻¹	ChemAxon
Polarizability	99.11 Å³	ChemAxon
Number of Rings	7	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

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 4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol (NP0205644)

MOL for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

3D MOL for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

3D SDF for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

3D-SDF for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

PDB for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

3D PDB for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

SMILES for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

INCHI for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

Structure for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)

3D Structure for NP0205644 (4,15-bis[(4-hydroxy-3-methoxyphenyl)methyl]-5,16-bis[(4-hydroxyphenyl)methyl]-10,21-dimethyl-2,7,9,13,18,20-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-11,22,23,24-tetrol)