NP-MRD: Showing NP-Card for (2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+ (NP0037174)

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Record Information

Version

2.0

Created at

2021-06-20 20:09:30 UTC

Updated at

2021-06-30 00:09:13 UTC

NP-MRD ID

NP0037174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+

Provided By

JEOL Database JEOL Logo

Description

(2E)-3-(2alpha-(3-Methoxy-4-hydroxyphenyl)-3beta-(4-hydroxyphenethylaminocarbonyl)-1,4-benzodioxane-6-yl)-N-(4-hydroxyphenethyl)-acrylamide belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. (2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+ is found in Lycium chinense. (2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+ was first documented in 2013 (Zhang, J. -X., et al.). Based on a literature review very few articles have been published on (2E)-3-(2alpha-(3-Methoxy-4-hydroxyphenyl)-3beta-(4-hydroxyphenethylaminocarbonyl)-1,4-benzodioxane-6-yl)-N-(4-hydroxyphenethyl)-acrylamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122093D          

 79 83  0  0  0  0            999 V2000
    4.5332    7.0710    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    6.9679   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    6.1443   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    5.4792   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    4.6471   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.9023   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2545    4.0912   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.2254   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    3.5299   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.7013   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.5629   -2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.6448   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    0.9902   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.0130   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0276   -3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -0.8577   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -2.0133   -1.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8931   -3.2065   -2.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309   -3.5420   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -3.3767   -2.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -3.6312   -2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -4.0483   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -4.2646   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -4.2330   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -3.9855   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.2518   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    2.0752   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4332    2.4120   -0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2569    2.1725    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    3.0217    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.8818    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.4263    1.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5598   -3.6686    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.5305    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -4.6235    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -2.2727    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -1.1329    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    4.5008   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    5.1700   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    5.9808   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    6.6234   -2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.7183    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    6.0943    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    7.5385    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    5.5794    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    4.3785   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    4.4165   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3713   -2.2695   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0736   -2.9896   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -3.0337   -3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -3.4963   -3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -4.4158   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -4.5693    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -4.1344    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.3612   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.9316   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1889   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    1.2417    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -0.3980    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2186    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8000    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.6400    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -4.6465    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5421    3.8729   -3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    5.0632   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    7.1346   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 14 16  1  0  0  0  0
  5 42  1  0  0  0  0
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 27  8  2  0  0  0  0
 17 18  1  0  0  0  0
 42 43  2  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 44  3  2  0  0  0  0
 19 20  2  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 26  2  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 43 44  1  0  0  0  0
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 30 32  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 30  1  0  0  0  0
 41 35  1  0  0  0  0
  6 29  1  0  0  0  0
 35 36  2  0  0  0  0
 30 31  2  0  0  0  0
 36 37  1  0  0  0  0
  7  8  1  0  0  0  0
 37 38  2  0  0  0  0
 11 12  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 27 28  1  0  0  0  0
 38 39  1  0  0  0  0
 43 78  1  0  0  0  0
  4 49  1  0  0  0  0
  6 50  1  1  0  0  0
 29 66  1  6  0  0  0
  9 51  1  0  0  0  0
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 26 65  1  0  0  0  0
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 39 74  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    4.5332    7.0710    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    6.9679   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    6.1443   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    5.4792   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    4.6471   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.9023   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2545    4.0912   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.2254   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    3.5299   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.7013   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.5629   -2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.6448   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    0.9902   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.0130   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0276   -3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -0.8577   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -2.0133   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   -3.2065   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -3.5420   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -3.3767   -2.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -3.6312   -2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -4.0483   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -4.2646   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -4.2330   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -3.9855   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.2518   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    2.0752   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4332    2.4120   -0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2569    2.1725    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    3.0217    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.8818    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.4263    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -0.0128    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -1.2492    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -2.5269    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -3.6686    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.5305    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -4.6235    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -2.2727    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -1.1329    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    4.5008   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    5.1700   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    5.9808   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    6.6234   -2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.7183    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    6.0943    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    7.5385    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3713   -2.2695   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4982   -4.0896   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -2.9896   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -3.0337   -3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -3.4963   -3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -4.4158   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -4.5693    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -4.1344    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.3612   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.9316   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1889   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    1.2417    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -0.3980    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2186    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8000    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.6400    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -4.6465    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -5.4150    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.1711    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1509    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    3.8729   -3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    5.0632   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    7.1346   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
  4  5  2  0
 14 16  1  0
  5 42  1  0
 16 17  1  0
 27  8  2  0
 17 18  1  0
 42 43  2  0
 14 15  2  0
  8  9  1  0
 18 19  1  0
 44  3  2  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  6  5  1  0
 21 22  2  0
 10 11  1  0
 22 24  1  0
  6  7  1  0
 24 25  2  0
 25 19  1  0
 11 26  2  0
 22 23  1  0
 26 27  1  0
  2  1  1  0
 43 44  1  0
 44 45  1  0
 30 32  1  0
  3  4  1  0
 32 33  1  0
  3  2  1  0
 33 34  1  0
 34 35  1  0
 29 30  1  0
 41 35  1  0
  6 29  1  0
 35 36  2  0
 30 31  2  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 11 12  1  0
 38 40  1  0
 40 41  2  0
 27 28  1  0
 38 39  1  0
 43 78  1  0
  4 49  1  0
  6 50  1  1
 29 66  1  6
  9 51  1  0
 10 52  1  0
 26 65  1  0
 45 79  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 24 63  1  0
 25 64  1  0
 23 62  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 42 77  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 41 76  1  0
 36 72  1  0
 37 73  1  0
 40 75  1  0
 39 74  1  0
M  END


  Mrv1652306202122093D          

 79 83  0  0  0  0            999 V2000
    4.5332    7.0710    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    6.9679   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    6.1443   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    5.4792   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    4.6471   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.9023   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2545    4.0912   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.2254   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    3.5299   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.7013   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.5629   -2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.6448   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    0.9902   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.0130   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0276   -3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -0.8577   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -2.0133   -1.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8931   -3.2065   -2.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309   -3.5420   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -3.3767   -2.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -3.6312   -2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -4.0483   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -4.2646   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -4.2330   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -3.9855   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.2518   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    2.0752   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    1.6861   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    2.4120   -0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2569    2.1725    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    3.0217    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.8818    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.4263    1.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5493   -0.0128    2.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7489   -1.2492    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -2.5269    2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -3.6686    2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.5305    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -4.6235    1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -2.2727    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -1.1329    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    4.5008   -2.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    5.1700   -3.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    5.9808   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    6.6234   -2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.7183    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    6.0943    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    7.5385    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    5.5794    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    4.3785   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    4.4165   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.9576   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.3881   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    1.9850   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -0.7375   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867   -1.7391   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713   -2.2695   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4982   -4.0896   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -2.9896   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -3.0337   -3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -3.4963   -3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -4.4158   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -4.5693    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -4.1344    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.3612   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.9316   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1889   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    1.2417    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -0.3980    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2186    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8000    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.6400    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -4.6465    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -5.4150    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.1711    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1509    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    3.8729   -3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    5.0632   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    7.1346   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
  4  5  2  0  0  0  0
 14 16  1  0  0  0  0
  5 42  1  0  0  0  0
 16 17  1  0  0  0  0
 27  8  2  0  0  0  0
 17 18  1  0  0  0  0
 42 43  2  0  0  0  0
 14 15  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 44  3  2  0  0  0  0
 19 20  2  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
  6  7  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 11 26  2  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 32  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 30  1  0  0  0  0
 41 35  1  0  0  0  0
  6 29  1  0  0  0  0
 35 36  2  0  0  0  0
 30 31  2  0  0  0  0
 36 37  1  0  0  0  0
  7  8  1  0  0  0  0
 37 38  2  0  0  0  0
 11 12  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 27 28  1  0  0  0  0
 38 39  1  0  0  0  0
 43 78  1  0  0  0  0
  4 49  1  0  0  0  0
  6 50  1  1  0  0  0
 29 66  1  6  0  0  0
  9 51  1  0  0  0  0
 10 52  1  0  0  0  0
 26 65  1  0  0  0  0
 45 79  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 23 62  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 42 77  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 41 76  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 40 75  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C2=C(O[C@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O2)C(=O)N([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O8/c1-43-30-21-25(8-13-28(30)40)33-34(35(42)37-19-17-23-4-11-27(39)12-5-23)45-31-20-24(6-14-29(31)44-33)7-15-32(41)36-18-16-22-2-9-26(38)10-3-22/h2-15,20-21,33-34,38-40H,16-19H2,1H3,(H,36,41)(H,37,42)/b15-7+/t33-,34+/m1/s1

> <INCHI_KEY>
OAWJFUDMLOZWQK-BMTDCZPMSA-N

> <FORMULA>
C35H34N2O8

> <MOLECULAR_WEIGHT>
610.663

> <EXACT_MASS>
610.231516063

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.41287282358344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.914766886666666

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.628143533087368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.123951972972332

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38803867590461694

> <JCHEM_POLAR_SURFACE_AREA>
146.58

> <JCHEM_REFRACTIVITY>
168.70889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    4.5332    7.0710    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    6.9679   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    6.1443   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    5.4792   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    4.6471   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.9023   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2545    4.0912   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.2254   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    3.5299   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.7013   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.5629   -2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.6448   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    0.9902   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.0130   -2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0276   -3.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -0.8577   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3654   -2.0133   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8931   -3.2065   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -3.5420   -1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -3.3767   -2.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -3.6312   -2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -4.0483   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -4.2646   -1.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -4.2330   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5440    7.5385    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    5.5794    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    4.3785   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    4.4165   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.9576   -3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.3881   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    1.9850   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -0.7375   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3867   -1.7391   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3713   -2.2695   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4982   -4.0896   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -2.9896   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -3.0337   -3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1743   -4.4158   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -4.5693    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -4.1344    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.3612   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.9316   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.1889   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    1.2417    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -0.3980    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2186    3.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8000    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.6400    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -4.6465    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -5.4150    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.1711    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.1509    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    3.8729   -3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    5.0632   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    7.1346   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 28 29  1  0
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 27  8  2  0
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 39 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       4.533   7.071   1.155  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.992   6.968  -0.189  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.273   6.144  -1.017  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.089   5.479  -0.693  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.451   4.647  -1.633  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.177   3.902  -1.252  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.255   4.091  -2.345  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.800   3.225  -2.308  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.890   3.530  -3.119  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.018   2.701  -3.122  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.065   1.563  -2.308  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.211   0.645  -2.275  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.488   0.990  -2.505  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.579  -0.013  -2.444  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.465  -0.028  -3.288  0.00  0.00           O+0
HETATM   16  N   UNK     0      -6.504  -0.858  -1.369  0.00  0.00           N+0
HETATM   17  C   UNK     0      -7.365  -2.013  -1.222  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.893  -3.207  -2.064  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.431  -3.542  -1.859  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.522  -3.377  -2.915  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.164  -3.631  -2.727  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.709  -4.048  -1.484  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.371  -4.265  -1.340  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.593  -4.233  -0.426  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.955  -3.986  -0.616  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.946   1.252  -1.521  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.820   2.075  -1.526  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.217   1.686  -0.729  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.433   2.412  -0.999  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.257   2.172   0.267  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.446   3.022   1.134  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.741   0.882   0.375  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.474   0.426   1.542  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.549  -0.013   2.683  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.749  -1.249   2.338  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.286  -2.527   2.552  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.560  -3.669   2.205  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.297  -3.531   1.638  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.436  -4.624   1.267  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.252  -2.273   1.418  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.473  -1.133   1.769  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.020   4.501  -2.911  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.197   5.170  -3.244  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.808   5.981  -2.299  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.965   6.623  -2.648  0.00  0.00           O+0
HETATM   46  H   UNK     0       5.230   7.718   1.696  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.533   6.094   1.650  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.544   7.539   1.198  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.645   5.579   0.294  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.719   4.378  -0.374  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.868   4.417  -3.748  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.848   2.958  -3.775  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.962  -0.388  -2.035  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.799   1.985  -2.798  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.761  -0.738  -0.695  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.387  -1.739  -1.508  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.371  -2.269  -0.157  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.498  -4.090  -1.826  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.074  -2.990  -3.125  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.865  -3.034  -3.890  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.463  -3.496  -3.546  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.174  -4.416  -0.393  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.240  -4.569   0.544  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.641  -4.134   0.214  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.942   0.361  -0.896  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.929   1.932  -1.853  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.450   0.189  -0.306  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.119   1.242   1.889  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.118  -0.398   1.216  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.151  -0.219   3.577  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.866   0.800   2.958  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.276  -2.640   2.988  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.999  -4.646   2.375  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.035  -5.415   1.586  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.236  -2.171   0.971  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.039  -0.151   1.589  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.542   3.873  -3.660  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.633   5.063  -4.233  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.214   7.135  -1.854  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3   44    4    2                                                  
CONECT    4    5    3   49                                                  
CONECT    5    4   42    6                                                  
CONECT    6    5    7   29   50                                             
CONECT    7    6    8                                                       
CONECT    8   27    9    7                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   26   12                                                  
CONECT   12   13   11   53                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   55                                                  
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   62                                                       
CONECT   24   22   25   63                                                  
CONECT   25   24   19   64                                                  
CONECT   26   11   27   65                                                  
CONECT   27    8   26   28                                                  
CONECT   28   29   27                                                       
CONECT   29   28   30    6   66                                             
CONECT   30   32   29   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33   67                                                  
CONECT   33   32   34   68   69                                             
CONECT   34   33   35   70   71                                             
CONECT   35   34   41   36                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38   74                                                       
CONECT   40   38   41   75                                                  
CONECT   41   35   40   76                                                  
CONECT   42    5   43   77                                                  
CONECT   43   42   44   78                                                  
CONECT   44    3   43   45                                                  
CONECT   45   44   79                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   45                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
    4.5332    7.0710    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    6.9679   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    6.1443   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    5.4792   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    4.6471   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    3.9023   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2545    4.0912   -2.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    3.2254   -2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    3.5299   -3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.7013   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    1.5629   -2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.6448   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884    0.9902   -2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(2E)-3-(2a-(3-Methoxy-4-hydroxyphenyl)-3b-(4-hydroxyphenethylaminocarbonyl)-1,4-benzodioxane-6-yl)-N-(4-hydroxyphenethyl)-acrylamide	Generator
(2E)-3-(2Α-(3-methoxy-4-hydroxyphenyl)-3β-(4-hydroxyphenethylaminocarbonyl)-1,4-benzodioxane-6-yl)-N-(4-hydroxyphenethyl)-acrylamide	Generator

Chemical Formula

C₃₅H₃₄N₂O₈

Average Mass

610.6630 Da

Monoisotopic Mass

610.23152 Da

IUPAC Name

(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

Traditional Name

(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-7-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C2=C(O[C@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O2)C(=O)N([H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C35H34N2O8/c1-43-30-21-25(8-13-28(30)40)33-34(35(42)37-19-17-23-4-11-27(39)12-5-23)45-31-20-24(6-14-29(31)44-33)7-15-32(41)36-18-16-22-2-9-26(38)10-3-22/h2-15,20-21,33-34,38-40H,16-19H2,1H3,(H,36,41)(H,37,42)/b15-7+/t33-,34+/m1/s1

InChI Key

OAWJFUDMLOZWQK-BMTDCZPMSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lycium chinense	JEOL database	Zhang, J. -X., et al, J. Nat. Prod. 76, 51 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Cinnamic acid amide
Cinnamic acid or derivatives
Benzo-1,4-dioxane
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Para-dioxin
Carboxamide group
Secondary carboxylic acid amide
Ether
Oxacycle
Carboxylic acid derivative
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.22	ALOGPS
logP	4.91	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	146.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.71 m³·mol⁻¹	ChemAxon
Polarizability	65.41 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

102190792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, J. -X., et al. (2013). Zhang, J. -X., et al, J. Nat. Prod. 76, 51 (2013). J. Nat. Prod..

Showing NP-Card for (2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+ (NP0037174)

MOL for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

3D MOL for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

3D SDF for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

3D-SDF for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

PDB for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

3D PDB for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

SMILES for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

INCHI for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

Structure for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)

3D Structure for NP0037174 ((2,3-trans)-3-(3-hydroxy-5-methoxyphenyl)-N-(4-hydroxyphenethyl)-7-{(E)-3+)