NP-MRD: Showing NP-Card for 9,9'-Di-O-(E)-feruloylsecoisolariciresinol (NP0138644)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 17:39:03 UTC

Updated at

2022-06-29 17:39:04 UTC

NP-MRD ID

NP0138644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,9'-Di-O-(E)-feruloylsecoisolariciresinol

Description

56973-66-1 Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 9,9'-Di-O-(E)-feruloylsecoisolariciresinol is found in Betula ermanii, Hibiscus taiwanensis, Hypericum monogynum, Machilus thunbergii, Microtropis japonica and Xanthium strumarium. Based on a literature review very few articles have been published on 56973-66-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219392D          

 52 55  0  0  1  0            999 V2000
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    3.2422    7.1541   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352    7.2411   -2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    6.1864   -2.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    4.8780   -2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    3.8024   -2.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    2.4342   -2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.4183   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.0588   -2.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.3143   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.9301   -2.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -2.2276   -2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -2.4537   -0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2698   -3.9590   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -4.2923   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -4.8810   -2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -5.1131   -2.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -4.7081   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -4.9227   -2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -4.1004   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -3.7440    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -3.4004    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -3.9043   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.0233   -0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4883   -0.5444   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    0.0356    0.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    1.3639    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    2.1218   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    1.9754    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.3523    1.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    2.0990    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    3.2716    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    3.9924    2.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    3.5432    3.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    4.2634    3.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    2.3696    4.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    1.9833    5.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.6009    5.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    1.6677    3.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -2.6034    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.9198    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.9934    2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -0.3649    2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -0.6330    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    0.0388    2.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -1.5471    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -1.8018    0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001   -2.6658   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -2.1827    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    4.0509   -3.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    5.3514   -4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    6.4268   -3.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    7.7161   -4.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    8.1703   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    6.5226   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    6.6700   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    4.7273   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    2.3033   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    1.6138   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.8324   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -2.7255   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.9573   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -4.5049   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -4.3055    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -5.1734   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -5.5817   -3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -5.3520   -3.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -3.4290    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -2.3462    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -4.0183    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -3.4281    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -2.4067   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.2415    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.1358   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    3.0511    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.2953    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    3.6536    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    4.8942    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    3.9640    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360    0.5438    5.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.2678    6.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    1.5309    6.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.7505    4.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -2.3951    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -3.6572    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.7823    3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    0.3585    3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -0.0907    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -2.1208   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -3.4245   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718   -3.1775   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -2.9081    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    3.2721   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    5.5838   -5.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    8.5416   -3.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 51  2  0
 51 52  1  0
 51 50  1  0
 50 49  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 38  2  0
 38 35  1  0
 35 36  1  0
 36 37  1  0
 35 33  2  0
 33 34  1  0
 33 32  1  0
 32 31  2  0
 23 39  1  0
 39 40  1  0
 40 48  2  0
 48 45  1  0
 45 46  1  0
 46 47  1  0
 45 43  2  0
 43 44  1  0
 43 42  1  0
 42 41  2  0
 14 22  2  0
 22 19  1  0
 49  5  1  0
 31 30  1  0
 41 40  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 18 66  1  0
 16 65  1  0
 15 64  1  0
 13 62  1  0
 13 63  1  0
 12 61  1  1
 11 59  1  0
 11 60  1  0
  7 58  1  0
  6 57  1  0
  4 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 52 94  1  0
 50 93  1  0
 49 92  1  0
 23 71  1  6
 24 72  1  0
 24 73  1  0
 28 74  1  0
 29 75  1  0
 38 82  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
 34 78  1  0
 32 77  1  0
 31 76  1  0
 39 83  1  0
 39 84  1  0
 48 91  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 44 87  1  0
 42 86  1  0
 41 85  1  0
 22 70  1  0
M  END


  Mrv1652306292219392D          

 52 55  0  0  1  0            999 V2000
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(C[C@@H](COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)[C@H](COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1

> <INCHI_KEY>
MOFDLYLEJWQRHD-KYHQCPCQSA-N

> <FORMULA>
C40H42O12

> <MOLECULAR_WEIGHT>
714.764

> <EXACT_MASS>
714.267626792

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.75504824571237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.478169343999999

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.730186364888185

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.303051323069692

> <JCHEM_PKA_STRONGEST_BASIC>
-4.290978247594905

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
195.31060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25                                                            
CONECT   27   11   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   30   36                                                       
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   45   51                                                       
CONECT   51   50                                                            
CONECT   52    4                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₂

Average Mass

714.7640 Da

Monoisotopic Mass

714.26763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

56973-66-1

SMILES

COC1=C(O)C=CC(C[C@@H](COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)[C@H](COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1

InChI Key

MOFDLYLEJWQRHD-KYHQCPCQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Betula ermanii	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633
Hypericum monogynum	LOTUS Database	35616633
Machilus thunbergii	LOTUS Database	35616633
Microtropis japonica	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038335

Chemspider ID

8615227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10439806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 9,9'-Di-O-(E)-feruloylsecoisolariciresinol (NP0138644)

MOL for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

3D MOL for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

3D SDF for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

3D-SDF for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

PDB for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

3D PDB for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

SMILES for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

INCHI for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

Structure for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)

3D Structure for NP0138644 (9,9'-Di-O-(E)-feruloylsecoisolariciresinol)