NP-MRD: Showing NP-Card for (4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0212006)

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Record Information

Version

2.0

Created at

2022-09-05 10:31:46 UTC

Updated at

2022-09-05 10:31:46 UTC

NP-MRD ID

NP0212006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(4,5-Dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. (4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Brucea javanica. They include 1-aryltetralin lactones (4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518472D          

 67 73  0  0  0  0            999 V2000
    7.6863    6.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343    5.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7753    5.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    5.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    5.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    3.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    4.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    3.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1884    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    6.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8866    9.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   10.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    8.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2035    7.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    8.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    6.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    7.3571    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 26 30  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
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 50 51  1  0  0  0  0
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 53 51  1  4  0  0  0
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 58 59  1  0  0  0  0
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 60 63  2  0  0  0  0
 55 63  1  0  0  0  0
  5 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
  3 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
    1.7319   -1.3860    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7491    0.2966   -3.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    1.0399   -4.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    1.0154   -4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151518472D          

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M  END
> <DATABASE_ID>
NP0212006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=C(OC)C=C(C=C3OC)C3OCC4C3COC4C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H52O19/c1-56-32-15-24(7-11-30(32)49)9-13-39(51)62-23-38-47(66-40(52)14-10-25-8-12-31(50)33(16-25)57-2)42(54)43(55)48(65-38)67-46-36(60-5)19-27(20-37(46)61-6)45-29-22-63-44(28(29)21-64-45)26-17-34(58-3)41(53)35(18-26)59-4/h7-20,28-29,38,42-45,47-50,53-55H,21-23H2,1-6H3

> <INCHI_KEY>
XPBIHYWXQUQBSV-UHFFFAOYSA-N

> <FORMULA>
C48H52O19

> <MOLECULAR_WEIGHT>
932.925

> <EXACT_MASS>
932.310279454

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
95.53158077389806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.839657183999998

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.699268078190064

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.113804439228494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6940206818466237

> <JCHEM_POLAR_SURFACE_AREA>
246.04999999999995

> <JCHEM_REFRACTIVITY>
236.19459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      14.348  11.949   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.317  10.804   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.811  11.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.780   9.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.274  10.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.244   9.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.737   9.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.707   8.331   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.183   6.867   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.201   8.651   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.170   7.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.664   7.827   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.633   6.683   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.873   7.003   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.615   4.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.924  -4.917   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.349   8.468   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.855   8.788   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.319   9.612   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.794  11.077   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.188   9.292   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.218  10.436   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.742  11.901   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.236  12.221   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.773  13.045   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.297  14.510   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.327  15.654   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.852  17.119   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.882  18.263   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.388  17.943   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.419  19.088   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.864  16.479   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.371  16.158   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.846  14.694   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.834  15.334   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.798  11.765   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.829  12.909   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.335  12.589   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.366  13.733   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   34                                                       
CONECT   45   14   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   12   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   55                                                       
CONECT   64    5   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65    3   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Value	Source
(4,5-Dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₈H₅₂O₁₉

Average Mass

932.9250 Da

Monoisotopic Mass

932.31028 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=C(OC)C=C(C=C3OC)C3OCC4C3COC4C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C48H52O19/c1-56-32-15-24(7-11-30(32)49)9-13-39(51)62-23-38-47(66-40(52)14-10-25-8-12-31(50)33(16-25)57-2)42(54)43(55)48(65-38)67-46-36(60-5)19-27(20-37(46)61-6)45-29-22-63-44(28(29)21-64-45)26-17-34(58-3)41(53)35(18-26)59-4/h7-20,28-29,38,42-45,47-50,53-55H,21-23H2,1-6H3

InChI Key

XPBIHYWXQUQBSV-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
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Alkyl glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Furofuran
Styrene
Methoxybenzene
Phenol ether
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Secondary alcohol
1,2-diol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Acetal
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.35	ALOGPS
logP	4.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	246.05 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	236.19 m³·mol⁻¹	ChemAxon
Polarizability	95.53 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

73409272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0212006)

MOL for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0212006 ((4,5-dihydroxy-6-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)