NP-MRD: Showing NP-Card for rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+ (NP0030885)

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Record Information

Version

2.0

Created at

2021-06-19 22:07:23 UTC

Updated at

2021-06-29 23:59:08 UTC

NP-MRD ID

NP0030885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1821994 belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+ is found in Beilschmiedia tsangii and Piper solmsianum. rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+ was first documented in 2003 (Martins, R. C. C., et al.). Based on a literature review very few articles have been published on CHEMBL1821994.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100073D          

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M  END

     RDKit          3D

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  Mrv1652306202100073D          

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   -5.0946    2.5327    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    3.0189    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.4808    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.0422    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.2057    4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.7853    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -0.7291    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -3.0491    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -2.1202    4.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -3.3047    3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -4.3419    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -5.0008   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -4.6099   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  2  0  0  0  0
 15 14  2  0  0  0  0
  5 24  2  0  0  0  0
 22  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
 14 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 15  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  8 20  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  2  0  0  0  0
 22 23  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
 26  3  1  0  0  0  0
  9 10  1  0  0  0  0
 25 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
  4 33  1  0  0  0  0
 24 51  1  0  0  0  0
  8 35  1  1  0  0  0
 20 43  1  1  0  0  0
 22 47  1  6  0  0  0
  6 34  1  1  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 10 36  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])=C(OC([H])([H])[H])C2=C1OC([H])([H])O2)[C@]1([H])O[C@@]([H])(C2=C([H])C3=C(OC([H])([H])O3)C(OC([H])([H])[H])=C2[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20-/m1/s1

> <INCHI_KEY>
ISBKEYQPAWAMRF-IIBDXVJDSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.04044853267766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.759897332999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9351871506453597

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
102.52250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
    5.4134    0.8866   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -0.3918   -2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -1.3465   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.1550   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -2.2225    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -2.0011    0.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4449   -1.0346    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.1178    1.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5394    0.1345    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.8980    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.6789    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -1.5992   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -2.8618   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.5861    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.5935    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.4027    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.7581    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    2.3742    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    1.0015    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.7405    2.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3344    0.2787    3.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.4621    2.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -2.5459    3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -3.4980    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -3.6615   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -2.6203   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -3.0131   -1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801   -4.4090   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -4.8292   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.8189   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    1.3699   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    1.5115   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.1773   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -2.9315    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.8159    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -1.8707    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -2.7545   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -3.4563   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -3.4006    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    2.2201    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    2.5327    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    3.0189    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.4808    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.0422    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.2057    4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.7853    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -0.7291    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -3.0491    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -2.1202    4.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -3.3047    3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -4.3419    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -5.0008   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -4.6099   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 10 11  2  0
 11 14  1  0
 15 16  1  0
 16  9  2  0
 15 14  2  0
  5 24  2  0
 22  6  1  0
  6  7  1  0
  7  8  1  0
 20 22  1  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 24 25  1  0
 11 12  1  0
 20 21  1  0
  3  2  1  0
  6  5  1  0
  2  1  1  0
  8 20  1  0
 12 13  1  0
 26 25  2  0
 22 23  1  0
  3  4  2  0
  8  9  1  0
 26  3  1  0
  9 10  1  0
 25 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
  4 33  1  0
 24 51  1  0
  8 35  1  1
 20 43  1  1
 22 47  1  6
  6 34  1  1
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 10 36  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 28 52  1  0
 28 53  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       5.413   0.887  -2.104  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.026  -0.392  -2.003  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.353  -1.347  -1.298  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.173  -1.155  -0.567  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.553  -2.223   0.132  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.291  -2.001   0.937  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.445  -1.035   0.284  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.934  -0.118   1.272  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.539   0.135   1.040  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.396  -0.898   0.579  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.766  -0.679   0.382  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.673  -1.599  -0.057  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.164  -2.862  -0.465  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.250   0.586   0.667  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.428   1.593   1.116  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.077   1.403   1.311  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.096   2.758   1.336  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.436   2.374   0.967  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.544   1.002   0.549  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.240  -0.741   2.637  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   0.279   3.764  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.552  -1.462   2.347  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.896  -2.546   3.360  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.138  -3.498   0.097  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.301  -3.662  -0.624  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.894  -2.620  -1.300  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.033  -3.013  -1.939  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.080  -4.409  -1.593  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.988  -4.829  -0.751  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.428   0.819  -2.577  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.349   1.370  -1.123  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.046   1.512  -2.741  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.701  -0.177  -0.525  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.709  -2.932   0.972  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.494   0.816   1.129  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.957  -1.871   0.376  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.442  -2.755  -1.281  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.003  -3.456  -0.838  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.726  -3.401   0.382  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.458   2.220   1.667  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.095   2.533   1.828  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.771   3.019   0.146  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.471  -1.481   2.897  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.090   1.042   3.551  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.603  -0.206   4.708  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.376   0.785   3.915  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.371  -0.729   2.327  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.830  -3.049   3.093  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.025  -2.120   4.359  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.108  -3.305   3.416  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.699  -4.342   0.619  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.059  -5.001  -2.515  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.022  -4.610  -1.070  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   26                                                  
CONECT    4    5    3   33                                                  
CONECT    5    4   24    6                                                  
CONECT    6   22    7    5   34                                             
CONECT    7    6    8                                                       
CONECT    8    7   20    9   35                                             
CONECT    9   16    8   10                                                  
CONECT   10   11    9   36                                                  
CONECT   11   10   14   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   37   38   39                                             
CONECT   14   11   15   19                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15    9   40                                                  
CONECT   17   18   15                                                       
CONECT   18   19   17   41   42                                             
CONECT   19   14   18                                                       
CONECT   20   22   21    8   43                                             
CONECT   21   20   44   45   46                                             
CONECT   22    6   20   23   47                                             
CONECT   23   22   48   49   50                                             
CONECT   24    5   25   51                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25    3   27                                                  
CONECT   27   28   26                                                       
CONECT   28   29   27   52   53                                             
CONECT   29   25   28                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
    5.4134    0.8866   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -0.3918   -2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527   -1.3465   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.1550   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -2.2225    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -2.0011    0.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4449   -1.0346    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.1178    1.2715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5394    0.1345    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -0.8980    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.6789    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -1.5992   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -2.8618   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.5861    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.5935    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.4027    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.7581    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    2.3742    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    1.0015    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.7405    2.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3344    0.2787    3.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.4621    2.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -2.5459    3.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -3.4980    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -3.6615   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -2.6203   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -3.0131   -1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801   -4.4090   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -4.8292   -0.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.8189   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    1.3699   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    1.5115   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.1773   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -2.9315    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.8159    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571   -1.8707    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -2.7545   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -3.4563   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -3.4006    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    2.2201    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    2.5327    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    3.0189    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.4808    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.0422    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.2057    4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    0.7853    3.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -0.7291    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -3.0491    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -2.1202    4.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -3.3047    3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -4.3419    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0587   -5.0008   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -4.6099   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 10 11  2  0
 11 14  1  0
 15 16  1  0
 16  9  2  0
 15 14  2  0
  5 24  2  0
 22  6  1  0
  6  7  1  0
  7  8  1  0
 20 22  1  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 24 25  1  0
 11 12  1  0
 20 21  1  0
  3  2  1  0
  6  5  1  0
  2  1  1  0
  8 20  1  0
 12 13  1  0
 26 25  2  0
 22 23  1  0
  3  4  2  0
  8  9  1  0
 26  3  1  0
  9 10  1  0
 25 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
  4 33  1  0
 24 51  1  0
  8 35  1  1
 20 43  1  1
 22 47  1  6
  6 34  1  1
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 10 36  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 28 52  1  0
 28 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

Traditional Name

4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])=C(OC([H])([H])[H])C2=C1OC([H])([H])O2)[C@]1([H])O[C@@]([H])(C2=C([H])C3=C(OC([H])([H])O3)C(OC([H])([H])[H])=C2[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20-/m1/s1

InChI Key

ISBKEYQPAWAMRF-IIBDXVJDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Beilschmiedia tsangii	LOTUS Database	35616633
Piper solmsianum	JEOL database	Martins, R. C. C., et al, Phytochemistry 64, 667 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Tetrahydrofuran
Acetal
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lignan (CHEBI:69323 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.57	ALOGPS
logP	3.76	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.52 m³·mol⁻¹	ChemAxon
Polarizability	43.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

556965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

641713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Martins, R. C. C., et al. (2003). Martins, R. C. C., et al, Phytochemistry 64, 667 (2003). Phytochem..

Showing NP-Card for rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+ (NP0030885)

MOL for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

3D MOL for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

3D SDF for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

3D-SDF for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

PDB for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

3D PDB for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

SMILES for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

INCHI for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

Structure for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)

3D Structure for NP0030885 (rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylenedioxy-5,5'-dimethoxy-7,7'-epoxyl+)