NP-MRD: Showing NP-Card for phragmidimer A (NP0033028)

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Record Information

Version

2.0

Created at

2021-06-19 23:41:05 UTC

Updated at

2021-06-30 00:02:34 UTC

NP-MRD ID

NP0033028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phragmidimer A

Provided By

JEOL Database JEOL Logo

Description

Phragmidimer A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. phragmidimer A is found in Phragmipedium sp. phragmidimer A was first documented in 2007 (Garo, E., et al.). Based on a literature review very few articles have been published on Phragmidimer A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101413D          

 62 66  0  0  0  0            999 V2000
    4.0594   -2.5218   -5.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -1.2802   -4.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.3380   -3.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.0830   -3.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.0366   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    1.3483   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.3866   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    3.6794   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    4.8597   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    6.1045   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    6.1791    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    5.0102    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    3.7657    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6077   -2.3721   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -2.5008   -3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4662   -2.8967   -0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9914   -4.4644   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5676   -4.5772   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3693    0.1499    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.6077    3.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5912   -0.3680    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -3.1003   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8583    0.8100   -3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.4309   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8082    4.8194   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    7.0147   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    7.1474    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1606   -0.1573    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 23 25  2  0  0  0  0
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  6  5  1  0  0  0  0
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 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
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  3 16  1  0  0  0  0
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M  END

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
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    2.8634   -1.3380   -3.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101413D          

 62 66  0  0  0  0            999 V2000
    4.0594   -2.5218   -5.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -1.2802   -4.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.3380   -3.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.0830   -3.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.0366   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    1.3483   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.3866   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    3.6794   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    4.8597   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    6.1045   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    6.1791    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    5.0102    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    3.7657    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1400   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -2.3721   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -2.5008   -3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0197    0.4348    3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1965   -3.0972   -5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.3049   -6.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.8100   -3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.4309   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    2.3116   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    4.8194   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
 23 25  2  0  0  0  0
  7  6  2  0  0  0  0
 20 21  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 29  1  0  0  0  0
 29 14  1  0  0  0  0
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  6  5  1  0  0  0  0
 29 30  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
 28 19  2  0  0  0  0
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  4  3  2  0  0  0  0
 30 35  2  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1O[H])[C@@]1([H])OC2=C([H])C(OC([H])([H])[H])=C([H])C(\C([H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])=C2[C@]1([H])C1=C(O[H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O6/c1-34-21-14-19(13-12-18-8-4-3-5-9-18)27-25(17-21)36-30(28(27)22-10-6-7-11-23(22)31)20-15-24(32)29(33)26(16-20)35-2/h3-17,28,30-33H,1-2H3/b13-12+/t28-,30+/m0/s1

> <INCHI_KEY>
BSHPAMABILZPEW-DNTBLHPTSA-N

> <FORMULA>
C30H26O6

> <MOLECULAR_WEIGHT>
482.532

> <EXACT_MASS>
482.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.66899992774886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3S)-3-(2-hydroxyphenyl)-6-methoxy-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-2-yl]-3-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.252282581999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.174416490754004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.321804807473882

> <JCHEM_PKA_STRONGEST_BASIC>
-4.404297379235048

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
139.0041

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S)-3-(2-hydroxyphenyl)-6-methoxy-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-2-yl]-3-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
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 12 46  1  0
 13 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.059  -2.522  -5.407  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.652  -1.280  -4.845  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.863  -1.338  -3.727  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.508  -0.083  -3.199  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.704   0.037  -2.052  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.295   1.348  -1.536  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.137   2.387  -1.408  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.734   3.679  -0.840  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.190   4.860  -1.439  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.849   6.104  -0.905  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.059   6.179   0.241  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.613   5.010   0.855  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.954   3.766   0.320  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.263  -1.140  -1.452  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.608  -2.372  -1.990  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.401  -2.501  -3.115  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.071  -3.450  -1.338  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.466  -2.897  -0.134  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.876  -3.563   0.116  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.280  -3.833   1.435  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.518  -4.409   1.670  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.908  -4.663   2.954  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.363  -4.723   0.613  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.578  -5.293   0.901  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.991  -4.464  -0.708  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.920  -4.820  -1.652  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.568  -4.577  -3.010  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.746  -3.880  -0.950  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.357  -1.354  -0.277  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.721  -0.648   1.018  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.057  -0.479   1.420  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.369   0.150   2.627  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.352   0.608   3.460  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.020   0.435   3.090  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.285  -0.190   1.880  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.591  -0.368   1.520  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.658  -3.100  -4.696  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.196  -3.097  -5.758  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.690  -2.305  -6.274  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.858   0.810  -3.713  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.258   1.431  -1.220  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.176   2.312  -1.716  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.808   4.819  -2.333  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.201   7.015  -1.382  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.794   7.147   0.658  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.005   5.064   1.754  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.614   2.864   0.825  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.630  -3.492  -3.484  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.149  -3.179   0.680  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.639  -3.586   2.277  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.791  -5.075   2.860  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.995  -5.427   0.026  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.680  -5.151  -3.296  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.399  -4.917  -3.636  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.426  -3.507  -3.196  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.421  -3.654  -1.962  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.647  -1.058  -0.609  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.874  -0.831   0.791  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.409   0.282   2.915  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.598   1.097   4.399  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.764   0.794   3.750  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.161  -0.157   2.279  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    4   16    2                                                  
CONECT    4    5    3   40                                                  
CONECT    5    6    4   14                                                  
CONECT    6    7    5   41                                                  
CONECT    7    8    6   42                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12    8   47                                                  
CONECT   14   29    5   15                                                  
CONECT   15   17   16   14                                                  
CONECT   16    3   15   48                                                  
CONECT   17   15   18                                                       
CONECT   18   17   29   19   49                                             
CONECT   19   18   28   20                                                  
CONECT   20   21   19   50                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   51                                                       
CONECT   23   25   24   21                                                  
CONECT   24   23   52                                                       
CONECT   25   23   28   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   53   54   55                                             
CONECT   28   25   19   56                                                  
CONECT   29   18   14   30   57                                             
CONECT   30   29   35   31                                                  
CONECT   31   32   30   58                                                  
CONECT   32   33   31   59                                                  
CONECT   33   34   32   60                                                  
CONECT   34   35   33   61                                                  
CONECT   35   30   34   36                                                  
CONECT   36   35   62                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   36                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

RDKit          3D

62 66  0  0  0  0  0  0  0  0999 V2000
    4.0594   -2.5218   -5.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   -1.2802   -4.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.3380   -3.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -0.0830   -3.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.0366   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    1.3483   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.3866   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    3.6794   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    4.8597   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    6.1045   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    6.1791    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    5.0102    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    3.7657    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -1.1400   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -2.3721   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -2.5008   -3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -3.4503   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -2.8967   -0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8764   -3.5635    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -3.8326    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -4.4089    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -4.6630    2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -4.7231    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -5.2929    0.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -4.4644   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -4.8197   -1.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -4.5772   -3.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -3.8796   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.3536   -0.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7205   -0.6478    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -0.4793    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.1499    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.6077    3.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.4348    3.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.1901    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.3680    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -3.1003   -4.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.0972   -5.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.3049   -6.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.8100   -3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.4309   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    2.3116   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    4.8194   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    7.0147   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    7.1474    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    5.0645    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    2.8637    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -3.4924   -3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -3.1787    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -3.5863    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -5.0749    2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -5.4273    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -5.1510   -3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -4.9165   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -3.5074   -3.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -3.6542   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -1.0580   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.8307    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.2824    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    1.0973    4.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    0.7938    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.1573    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 23 25  2  0
  7  6  2  0
 20 21  2  0
 15 17  1  0
 17 18  1  0
 18 29  1  0
 29 14  1  0
 18 19  1  0
  6  5  1  0
 29 30  1  0
 25 28  1  0
 21 22  1  0
  5  4  1  0
 25 26  1  0
 28 19  2  0
 26 27  1  0
  4  3  2  0
 30 35  2  0
 19 20  1  0
 35 34  1  0
  3 16  1  0
 34 33  2  0
 16 15  2  0
 33 32  1  0
 14  5  2  0
 32 31  2  0
 31 30  1  0
 23 24  1  0
 35 36  1  0
  3  2  1  0
  8  9  2  0
 21 23  1  0
  9 10  1  0
  2  1  1  0
 10 11  2  0
 14 15  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 20 50  1  0
 28 56  1  0
 24 52  1  0
  7 42  1  0
  6 41  1  0
  4 40  1  0
 16 48  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 18 49  1  1
 29 57  1  6
 22 51  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 34 61  1  0
 33 60  1  0
 32 59  1  0
 31 58  1  0
 36 62  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₆

Average Mass

482.5320 Da

Monoisotopic Mass

482.17294 Da

IUPAC Name

5-[(2S,3S)-3-(2-hydroxyphenyl)-6-methoxy-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-2-yl]-3-methoxybenzene-1,2-diol

Traditional Name

5-[(2S,3S)-3-(2-hydroxyphenyl)-6-methoxy-4-[(E)-2-phenylethenyl]-2,3-dihydro-1-benzofuran-2-yl]-3-methoxybenzene-1,2-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1O[H])[C@@]1([H])OC2=C([H])C(OC([H])([H])[H])=C([H])C(\C([H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])=C2[C@]1([H])C1=C(O[H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H26O6/c1-34-21-14-19(13-12-18-8-4-3-5-9-18)27-25(17-21)36-30(28(27)22-10-6-7-11-23(22)31)20-15-24(32)29(33)26(16-20)35-2/h3-17,28,30-33H,1-2H3/b13-12+/t28-,30+/m0/s1

InChI Key

BSHPAMABILZPEW-DNTBLHPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phragmipedium sp.	JEOL database	Garo, E., et al, J. Nat. Prod. 70, 968 (2007)

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
1-phenylcoumaran
Stilbene
Methoxyphenol
Coumaran
Anisole
Catechol
Phenol ether
Phenoxy compound
Styrene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
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	5.35	ALOGPS
logP	6.25	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139 m³·mol⁻¹	ChemAxon
Polarizability	52.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

20567711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16736256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Garo, E., et al. (2007). Garo, E., et al, J. Nat. Prod. 70, 968 (2007). J. Nat. Prod..

Showing NP-Card for phragmidimer A (NP0033028)

MOL for NP0033028 (phragmidimer A)

3D MOL for NP0033028 (phragmidimer A)

3D SDF for NP0033028 (phragmidimer A)

3D-SDF for NP0033028 (phragmidimer A)

PDB for NP0033028 (phragmidimer A)

3D PDB for NP0033028 (phragmidimer A)

SMILES for NP0033028 (phragmidimer A)

INCHI for NP0033028 (phragmidimer A)

Structure for NP0033028 (phragmidimer A)

3D Structure for NP0033028 (phragmidimer A)