NP-MRD: Showing NP-Card for 5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol (NP0242458)

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Record Information

Version

2.0

Created at

2022-09-07 02:46:48 UTC

Updated at

2022-09-07 02:46:48 UTC

NP-MRD ID

NP0242458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

Description

Latifolol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol is found in Gnetum gnemon, Gnetum klossii and Gnetum latifolium. 5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol was first documented in 2002 (PMID: 12453525). Based on a literature review a small amount of articles have been published on Latifolol (PMID: 22511550) (PMID: 12713416) (PMID: 31202041) (PMID: 22137037).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072204462D          

 52 59  0  0  1  0            999 V2000
   11.0213    1.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2143    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6004    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5399    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    4.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    5.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    2.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    2.3809    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  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
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O10/c43-27-7-3-21(4-8-27)1-2-22-11-33(49)39-35(12-22)51-41(23-5-9-28(44)10-6-23)38(39)25-17-34(50)40-36(18-25)52-42(26-15-31(47)20-32(48)16-26)37(40)24-13-29(45)19-30(46)14-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1

> <INCHI_KEY>
KMOBYYMEZKYYTG-LCCNWPCHSA-N

> <FORMULA>
C42H32O10

> <MOLECULAR_WEIGHT>
696.708

> <EXACT_MASS>
696.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
74.89770693434113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

> <JCHEM_LOGP>
8.215032732

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.79943939099703

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405531335981609

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5110698081455505

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
194.60439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      20.573   2.660   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      19.067   2.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.036   1.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.530   2.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.054   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.548   3.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.517   2.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.011   3.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.980   1.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.474   2.292   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.444   1.147   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.998   3.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.535   4.581   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.259   6.235   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.752   5.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.608   6.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.143   6.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.999   7.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.319   9.006   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.174  10.036   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.784   9.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.928   8.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.400   0.175   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.084   4.765   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.591   4.444   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   16   12   25                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   25                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
CONECT   42   33   29   43                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
CONECT   51    5   52                                                       
CONECT   52   51    2                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₁₀

Average Mass

696.7080 Da

Monoisotopic Mass

696.19955 Da

IUPAC Name

5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

Traditional Name

5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H32O10/c43-27-7-3-21(4-8-27)1-2-22-11-33(49)39-35(12-22)51-41(23-5-9-28(44)10-6-23)38(39)25-17-34(50)40-36(18-25)52-42(26-15-31(47)20-32(48)16-26)37(40)24-13-29(45)19-30(46)14-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1

InChI Key

KMOBYYMEZKYYTG-LCCNWPCHSA-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
Gnetum gnemon	LOTUS Database	35616633
Gnetum klossii	LOTUS Database	35616633
Gnetum latifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
1-phenylcoumaran
Stilbene
Coumaran
Styrene
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
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	8.22	ChemAxon
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.6 m³·mol⁻¹	ChemAxon
Polarizability	74.9 Å³	ChemAxon
Number of Rings	8	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

C00037407

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

101219332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kloypan C, Jeenapongsa R, Sri-in P, Chanta S, Dokpuang D, Tip-pyang S, Surapinit N: Stilbenoids from Gnetum macrostachyum attenuate human platelet aggregation and adhesion. Phytother Res. 2012 Oct;26(10):1564-8. doi: 10.1002/ptr.4605. Epub 2012 Apr 18. [PubMed:22511550 ]
Ali Z, Tanaka T, Iliya I, Iinuma M, Furusawa M, Ito T, Nakaya K, Murata J, Darnaedi D: Phenolic constituents of Gnetum klossii. J Nat Prod. 2003 Apr;66(4):558-60. doi: 10.1021/np020532o. [PubMed:12713416 ]
Cho HM, Quy Ha TK, Tung Pham HT, An JP, Huh J, Lee BW, Lee HJ, Oh WK: Oligostilbenes from the leaves of Gnetum latifolium and their biological potential to inhibit neuroinflammation. Phytochemistry. 2019 Sep;165:112044. doi: 10.1016/j.phytochem.2019.05.017. Epub 2019 Jun 12. [PubMed:31202041 ]
Basset C, Rodrigues AM, Eparvier V, Silva MR, Lopes NP, Sabatier D, Fonty E, Espindola LS, Stien D: Secondary metabolites from Spirotropis longifolia (DC) Baill and their antifungal activity against human pathogenic fungi. Phytochemistry. 2012 Feb;74:166-72. doi: 10.1016/j.phytochem.2011.10.011. Epub 2011 Dec 1. [PubMed:22137037 ]
Iliya I, Ali Z, Tanaka T, Iinuma M, Furusawa M, Nakaya Ki, Murata J, Darnaedi D: Stilbenoids from the stem of Gnetum latifolium (Gnetaceae). Phytochemistry. 2002 Dec;61(8):959-61. doi: 10.1016/s0031-9422(02)00289-3. [PubMed:12453525 ]
LOTUS database [Link]

Showing NP-Card for 5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol (NP0242458)

MOL for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

3D MOL for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

3D SDF for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

3D-SDF for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

PDB for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

3D PDB for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

SMILES for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

INCHI for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

Structure for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)

3D Structure for NP0242458 (5-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2s,3s)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol)