NP-MRD: Showing NP-Card for (-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+ (NP0035975)

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Record Information

Version

2.0

Created at

2021-06-20 19:16:18 UTC

Updated at

2021-06-30 00:07:22 UTC

NP-MRD ID

NP0035975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+

Provided By

JEOL Database JEOL Logo

Description

(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. (-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+ is found in Bambusa emeiensis, Senna occidentalis and Sinocalamus affinis. (-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+ was first documented in 2011 (Xiong, L., et al.). Based on a literature review very few articles have been published on (1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121163D          

 82 86  0  0  0  0            999 V2000
   -1.2062   -2.1082   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8311   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1088   -2.6447    3.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940   -2.9340    5.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2575   -0.6658    2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -1.2062   -2.1082   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8311   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6943   -3.6561    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.3983    2.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2329   -4.6813    3.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -2.6447    3.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940   -2.9340    5.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -2.6765    5.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.2093    3.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0949    2.9375   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.0607   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.7124   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.7517   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.1739   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.5959   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.6266   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.0954   -5.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.0617   -7.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.2956   -6.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.6858   -8.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -2.6642   -7.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -5.9653   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -5.1246   -5.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -4.9913   -4.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -2.0172   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.1014    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    2.0311    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.8260   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.0553    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -4.9001    2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -5.2521    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -3.9550   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 28 29  1  0
 43 44  1  0
 29 30  1  0
  8 11  1  0
  3  2  1  0
 13 12  2  0
  5 41  1  0
 12 38  1  0
  2  1  1  0
 38 37  2  0
  8  9  1  0
 37 17  1  0
  6  7  1  0
 17 16  2  0
 16 13  1  0
 41 42  2  0
 18 19  1  0
  8  6  1  0
 26 36  2  0
 19 20  1  0
 20 21  1  0
 22 18  1  0
 42 43  1  0
 13 14  1  0
 36 33  1  0
 38 39  1  0
  9 10  1  0
 14 15  1  0
 33 31  2  0
 39 40  1  0
 22 21  1  0
 43  3  2  0
 31 28  1  0
  5  6  1  0
 28 27  2  0
 27 26  1  0
 21 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 25 26  1  0
  3  4  1  0
 22 63  1  1
 33 34  1  0
 21 62  1  6
 12 11  1  0
  4  5  2  0
 34 35  1  0
 18 17  1  0
  8 51  1  1
  9 52  1  0
  9 53  1  0
 10 54  1  0
  6 49  1  6
 41 80  1  0
 42 81  1  0
  4 48  1  0
 44 82  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 50  1  0
 36 75  1  0
 27 67  1  0
 32 71  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 37 76  1  0
 16 58  1  0
 18 59  1  1
 20 60  1  0
 20 61  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 25 66  1  6
 23 64  1  0
 23 65  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END


  Mrv1652306202121163D          

 82 86  0  0  0  0            999 V2000
   -1.2062   -2.1082   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8311   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -3.3206   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.1132    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.6561    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.3983    2.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2329   -4.6813    3.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -2.6447    3.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940   -2.9340    5.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2890   -2.6765    5.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.2093    3.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.6658    2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.6979    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.2734    4.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.4327    4.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.1124    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.5358    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.1413    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0560    2.4187   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    2.4533   -1.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0692    1.0100   -2.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7790    0.2834   -1.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2214    0.2861   -1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1906    0.2919   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    0.7229   -3.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2577   -0.3395   -4.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.0383   -5.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.9310   -6.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.6825   -7.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    0.6680   -7.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.2940   -5.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -3.2001   -6.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -2.6944   -4.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -3.9583   -4.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -5.0483   -4.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.7060   -3.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.5973    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0179    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.0203    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.0432    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -4.4388    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -4.6468    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -4.0864   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -4.3190   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -2.7285   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.1872   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.8234   -3.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -2.5199    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -2.8184    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -4.4989    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -2.9672    4.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -3.9774    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.2958    6.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.7291    4.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.4616    4.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -2.0351    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.9699    5.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -0.1316    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.3376    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    2.9375   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.0607   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.7124   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.7517   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.1739   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.5959   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.6266   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.0954   -5.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.0617   -7.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.2956   -6.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.6858   -8.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -2.6642   -7.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -5.9653   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -5.1246   -5.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -4.9913   -4.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -2.0172   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.1014    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    2.0311    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.8260   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.0553    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -4.9001    2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -5.2521    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -3.9550   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 43 44  1  0  0  0  0
 29 30  1  0  0  0  0
  8 11  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  2  0  0  0  0
  5 41  1  0  0  0  0
 12 38  1  0  0  0  0
  2  1  1  0  0  0  0
 38 37  2  0  0  0  0
  8  9  1  0  0  0  0
 37 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 41 42  2  0  0  0  0
 18 19  1  0  0  0  0
  8  6  1  0  0  0  0
 26 36  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  1  0  0  0  0
 42 43  1  0  0  0  0
 13 14  1  0  0  0  0
 36 33  1  0  0  0  0
 38 39  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 33 31  2  0  0  0  0
 39 40  1  0  0  0  0
 22 21  1  0  0  0  0
 43  3  2  0  0  0  0
 31 28  1  0  0  0  0
  5  6  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 21 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  1  0  0  0  0
 22 63  1  1  0  0  0
 33 34  1  0  0  0  0
 21 62  1  6  0  0  0
 12 11  1  0  0  0  0
  4  5  2  0  0  0  0
 34 35  1  0  0  0  0
 18 17  1  0  0  0  0
  8 51  1  1  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
  6 49  1  6  0  0  0
 41 80  1  0  0  0  0
 42 81  1  0  0  0  0
  4 48  1  0  0  0  0
 44 82  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  7 50  1  0  0  0  0
 36 75  1  0  0  0  0
 27 67  1  0  0  0  0
 32 71  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 37 76  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  1  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 25 66  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]2([H])[C@@]([H])(OC([H])([H])[C@@]12[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3/t19-,20-,27+,28-,30+,31+/m1/s1

> <INCHI_KEY>
FITCDKVKQIBVRK-RWMYVIIASA-N

> <FORMULA>
C32H38O12

> <MOLECULAR_WEIGHT>
614.644

> <EXACT_MASS>
614.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.19153970176231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.1108777179999993

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.004857259432049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206815790660668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898435205743867

> <JCHEM_POLAR_SURFACE_AREA>
154.76000000000002

> <JCHEM_REFRACTIVITY>
157.4906

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -1.2062   -2.1082   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8311   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -3.3206   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.1132    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.6561    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.3983    2.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2329   -4.6813    3.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -2.6447    3.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940   -2.9340    5.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3897   -4.6468    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7820   -2.5199    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0823   -2.9672    4.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -3.9774    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.2958    6.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.7291    4.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.4616    4.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -2.0351    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.9699    5.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -0.1316    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.3376    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    2.9375   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.0607   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7695   -0.5959   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.6266   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.0954   -5.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.0617   -7.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.2956   -6.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.6858   -8.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -2.6642   -7.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -5.9653   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -5.1246   -5.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -4.9913   -4.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -2.0172   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.1014    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    2.0311    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.8260   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.0553    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -4.9001    2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -5.2521    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -3.9550   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 28 29  1  0
 43 44  1  0
 29 30  1  0
  8 11  1  0
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 43  3  2  0
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 21 62  1  6
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 35 72  1  0
 35 73  1  0
 35 74  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      -1.206  -2.108  -2.276  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.031  -2.831  -1.936  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.046  -3.321  -0.660  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.891  -3.113   0.355  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.694  -3.656   1.639  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.710  -3.398   2.741  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.233  -4.681   3.104  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.109  -2.645   3.964  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.894  -2.934   5.253  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.289  -2.676   5.065  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.199  -1.209   3.797  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.258  -0.666   2.954  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.118  -0.698   3.238  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.492  -1.273   4.426  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.882  -1.433   4.672  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.009  -0.112   2.332  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.547   0.536   1.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.546   1.141   0.208  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.056   2.419  -0.253  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.148   2.453  -1.681  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.069   1.010  -2.142  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.779   0.283  -1.030  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.221   0.286  -1.508  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.191   0.292  -2.942  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.892   0.723  -3.387  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.258  -0.340  -4.262  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.455   0.038  -5.350  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.828  -0.931  -6.134  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.022  -0.683  -7.220  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.062   0.668  -7.662  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.984  -2.294  -5.819  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.324  -3.200  -6.612  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.773  -2.694  -4.740  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.011  -3.958  -4.274  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.401  -5.048  -4.951  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.411  -1.706  -3.981  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.166   0.597   0.933  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.740   0.018   1.824  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.103   0.020   1.647  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.628   1.043   0.810  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.448  -4.439   1.877  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.390  -4.647   0.871  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.182  -4.086  -0.382  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.125  -4.319  -1.347  0.00  0.00           O+0
HETATM   45  H   UNK     0      -2.101  -2.728  -2.162  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.284  -1.187  -1.689  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.133  -1.823  -3.330  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.782  -2.520   0.179  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.546  -2.818   2.329  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.040  -4.499   3.624  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.082  -2.967   4.159  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.781  -3.977   5.563  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.548  -2.296   6.073  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.348  -1.729   4.830  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.376  -0.462   4.782  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.358  -2.035   3.891  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.994  -1.970   5.619  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.078  -0.132   2.516  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.482   1.338   0.745  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.095   2.938  -1.947  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.332   3.061  -2.083  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.017   0.712  -2.221  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.434  -0.752  -0.925  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.777   1.174  -1.187  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.769  -0.596  -1.163  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.045   1.627  -3.989  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.334   1.095  -5.563  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.926   1.062  -7.924  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.553   1.296  -6.911  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.678   0.686  -8.565  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.129  -2.664  -7.292  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.704  -5.965  -4.436  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.756  -5.125  -5.984  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.310  -4.991  -4.892  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.035  -2.017  -3.144  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.181   1.101   0.037  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.248   2.031   1.091  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.424   0.826  -0.243  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.715   1.055   0.941  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.603  -4.900   2.850  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.271  -5.252   1.057  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.759  -3.955  -2.180  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    2   43    4                                                  
CONECT    4    3    5   48                                                  
CONECT    5   41    6    4                                                  
CONECT    6    7    8    5   49                                             
CONECT    7    6   50                                                       
CONECT    8   11    9    6   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   54                                                       
CONECT   11    8   12                                                       
CONECT   12   13   38   11                                                  
CONECT   13   12   16   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   55   56   57                                             
CONECT   16   17   13   58                                                  
CONECT   17   37   16   18                                                  
CONECT   18   19   22   17   59                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   25   62                                             
CONECT   22   18   21   23   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   25   23                                                       
CONECT   25   21   24   26   66                                             
CONECT   26   36   27   25                                                  
CONECT   27   28   26   67                                                  
CONECT   28   29   31   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   68   69   70                                             
CONECT   31   32   33   28                                                  
CONECT   32   31   71                                                       
CONECT   33   36   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   72   73   74                                             
CONECT   36   26   33   75                                                  
CONECT   37   38   17   76                                                  
CONECT   38   12   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   77   78   79                                             
CONECT   41    5   42   80                                                  
CONECT   42   41   43   81                                                  
CONECT   43   44   42    3                                                  
CONECT   44   43   82                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   44                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
   -1.2062   -2.1082   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8311   -1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -3.3206   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.1132    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -3.6561    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -3.3983    2.7408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2329   -4.6813    3.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -2.6447    3.9640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940   -2.9340    5.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -2.6765    5.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.2093    3.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.6658    2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.6979    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.2734    4.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.4327    4.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.1124    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.5358    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.1413    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0560    2.4187   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    2.4533   -1.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    1.0100   -2.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7790    0.2834   -1.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2214    0.2861   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.2919   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    0.7229   -3.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2577   -0.3395   -4.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.0383   -5.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.9310   -6.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.6825   -7.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9835   -2.2940   -5.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4113   -1.7060   -3.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1824   -4.0864   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7807   -3.9774    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.2958    6.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.7291    4.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.4616    4.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -2.0351    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -1.9699    5.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -0.1316    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.3376    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    2.9375   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    3.0607   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.7124   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.7517   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    1.1739   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.5959   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    1.6266   -3.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.0954   -5.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    1.0617   -7.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    1.2956   -6.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.6858   -8.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -2.6642   -7.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -5.9653   -4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -5.1246   -5.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -4.9913   -4.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -2.0172   -3.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    1.1014    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    2.0311    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.8260   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.0553    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -4.9001    2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -5.2521    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -3.9550   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₂

Average Mass

614.6440 Da

Monoisotopic Mass

614.23633 Da

IUPAC Name

(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Traditional Name

(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]2([H])[C@@]([H])(OC([H])([H])[C@@]12[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3/t19-,20-,27+,28-,30+,31+/m1/s1

InChI Key

FITCDKVKQIBVRK-RWMYVIIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Bambusa emeiensis	LOTUS Database	35616633
Senna occidentalis	LOTUS Database	35616633
Sinocalamus affinis	JEOL database	Xiong, L., et al, J. Nat. Prod. 74, 1188 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Alcohol
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	2.43	ALOGPS
logP	2.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.49 m³·mol⁻¹	ChemAxon
Polarizability	62.19 Å³	ChemAxon
Number of Rings	5	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

53356315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiong, L., et al. (2011). Xiong, L., et al, J. Nat. Prod. 74, 1188 (2011). J. Nat. Prod..

Showing NP-Card for (-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+ (NP0035975)

MOL for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

3D MOL for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

3D SDF for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

3D-SDF for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

PDB for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

3D PDB for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

SMILES for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

INCHI for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

Structure for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)

3D Structure for NP0035975 ((-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy+)