NP-MRD: Showing NP-Card for (3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0230143)

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Record Information

Version

2.0

Created at

2022-09-06 10:30:16 UTC

Updated at

2022-09-06 10:30:16 UTC

NP-MRD ID

NP0230143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(3,5-Dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[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. (3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[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 (3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[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


  Mrv1533004241518012D          

 63 69  0  0  0  0            999 V2000
    3.4387   10.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    9.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276    9.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    9.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    8.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    7.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    7.5032    0.0000 O   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
   -0.4256    5.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    4.5362    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
    0.2971    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
   -1.0619    0.9561    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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   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8913    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    4.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5869   -0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6363    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   10.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8247   10.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   11.1817    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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
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 34 35  2  0  0  0  0
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 43 58  1  0  0  0  0
 12 58  1  0  0  0  0
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  5 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

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   -4.5244   -0.8363    4.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.9347    5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241518012D          

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M  END
> <DATABASE_ID>
NP0230143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(C=C3OC)C3OCC4C3COC4C3=CC=C(O)C(OC)=C3)C(O)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-41(52)45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3

> <INCHI_KEY>
LVCYOGTWEKMMSO-UHFFFAOYSA-N

> <FORMULA>
C46H48O17

> <MOLECULAR_WEIGHT>
872.873

> <EXACT_MASS>
872.289150086

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
89.75754587630479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.154999715333335

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.880825371995625

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.403873543297683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6641665650781183

> <JCHEM_POLAR_SURFACE_AREA>
227.58999999999997

> <JCHEM_REFRACTIVITY>
223.26819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.419  19.088   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.388  17.943   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.882  18.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.852  17.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.345  17.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.315  16.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.791  14.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.240  13.686   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.746  14.006   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.236  12.221   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.794  11.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.319   9.612   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.349   8.468   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  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.664   7.827   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.170   7.507   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.646   6.042   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.615   4.898   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.152   5.722   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.628   4.258   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.135   3.937   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.165   5.082   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.671   4.762   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.147   3.297   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.654   2.977   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.117   2.153   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.593   0.688   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.562  -0.456   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.610   2.473   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.188   9.292   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.218  10.436   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.869  18.904   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.900  20.048   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.406  19.728   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.437  20.873   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   60                                                  
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   58                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   32                                                       
CONECT   41   14   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   58                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   49                                                       
CONECT   58   43   12   59                                                  
CONECT   59   58                                                            
CONECT   60    5   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61    3   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

View in JSmol

Synonyms

Value	Source
(3,5-Dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[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

C₄₆H₄₈O₁₇

Average Mass

872.8730 Da

Monoisotopic Mass

872.28915 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(C=C3OC)C3OCC4C3COC4C3=CC=C(O)C(OC)=C3)C(O)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C2O)=CC=C1O

InChI Identifier

InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-41(52)45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3

InChI Key

LVCYOGTWEKMMSO-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
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Anisole
Furofuran
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Secondary alcohol
Carboxylic acid ester
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Ether
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	4.48	ALOGPS
logP	5.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	227.59 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	223.27 m³·mol⁻¹	ChemAxon
Polarizability	89.76 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 (3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0230143)

MOL for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0230143 ((3,5-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)