NP-MRD: Showing NP-Card for trilobatin G (NP0030668)

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Record Information

Version

2.0

Created at

2021-06-19 21:57:45 UTC

Updated at

2021-06-29 23:58:47 UTC

NP-MRD ID

NP0030668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trilobatin G

Provided By

JEOL Database JEOL Logo

Description

Trilobatin G belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. trilobatin G is found in Bazzania trilobata. trilobatin G was first documented in 2003 (Scher, J. M., et al.). Based on a literature review a small amount of articles have been published on Trilobatin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123573D          

 99105  0  0  0  0            999 V2000
    3.4938   -2.3850    5.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -2.0243    5.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.7218    5.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.9730    4.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1447   -3.7533    3.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9299   -4.9421    3.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -5.8421    2.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2612   -5.1702    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6699   -4.9154    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -3.8592    1.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734   -3.2366   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.5253   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.3358   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.9310   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.3592   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.7641   -3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -2.3924   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -1.8078   -5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -2.3762   -5.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.6070   -5.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.0373   -6.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.0309   -5.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.5442   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.1775   -3.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7106    1.2899   -2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    1.3677   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.4939   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    3.5065   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.7010   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    4.8343    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    5.6364   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.4777   -1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.3951   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    2.3297   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.8220   -2.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3744   -1.4597   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.4514   -4.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -2.0737   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.9404    2.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6667   -1.8180    2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.6706    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.5291    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.4154    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.6758    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8039    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    4.1099    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    5.1749    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    6.4469    1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    4.9637    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    6.0632    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.6730    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    2.5797    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.1586    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6918    0.7817    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -0.0686    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.4848   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.0580   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.4905   -3.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.7863   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.1620   -3.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.2074   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.0899    2.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4367   -0.0679    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.1303    4.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.2503    4.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.5224    5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -3.6508    5.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -2.4209    5.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.0735    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -6.1582    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -6.7228    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -5.8398    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -4.6539    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -4.1042    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -3.1625   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -3.3280   -3.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -3.2158   -5.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -0.6615   -6.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.9682   -5.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.6628   -4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.5998   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    2.5103   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    5.3751   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.2535   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.0221   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -2.5874    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.8956    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    4.3126    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    7.0245    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    5.7669    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    3.5014    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1539    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.4212    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.1438   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.1432   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.7814   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.8649   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -0.8907    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -0.3458    5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
 39  5  1  0  0  0  0
 59 57  2  0  0  0  0
 49 47  1  0  0  0  0
 57 56  1  0  0  0  0
 10 11  1  0  0  0  0
 56 55  2  0  0  0  0
 55 54  1  0  0  0  0
 47 46  2  0  0  0  0
 59 60  1  0  0  0  0
 46 45  1  0  0  0  0
 57 58  1  0  0  0  0
 45 52  2  0  0  0  0
 63 65  1  0  0  0  0
 39 10  1  0  0  0  0
 63 64  2  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 18 20  2  0  0  0  0
  5  4  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6  7  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 23  1  0  0  0  0
  4  2  1  0  0  0  0
 45 44  1  0  0  0  0
 52 53  1  0  0  0  0
 53 62  1  0  0  0  0
 62 43  1  0  0  0  0
 43 44  2  0  0  0  0
 16 15  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
 35 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
 47 48  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  2  0  0  0  0
 14 12  1  0  0  0  0
 49 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
  8 10  1  0  0  0  0
 43 41  1  0  0  0  0
 41 40  1  0  0  0  0
  2  3  1  0  0  0  0
 41 42  2  0  0  0  0
 25 26  2  0  0  0  0
 33 32  1  0  0  0  0
 32 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 33 34  2  0  0  0  0
 62 63  1  0  0  0  0
 28 29  1  0  0  0  0
 52 51  1  0  0  0  0
 29 30  2  0  0  0  0
 53 54  1  0  0  0  0
 29 31  1  0  0  0  0
 39 40  1  0  0  0  0
 12 13  2  0  0  0  0
 54 61  2  0  0  0  0
 51 49  2  0  0  0  0
 36 38  1  0  0  0  0
 61 59  1  0  0  0  0
 36 37  2  0  0  0  0
 35 36  1  0  0  0  0
 11 12  1  0  0  0  0
 39 86  1  1  0  0  0
  5 69  1  6  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  6  0  0  0
 10 74  1  6  0  0  0
  9 73  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  3 66  1  0  0  0  0
 51 91  1  0  0  0  0
 46 88  1  0  0  0  0
 53 92  1  1  0  0  0
 62 98  1  6  0  0  0
 44 87  1  0  0  0  0
 48 89  1  0  0  0  0
 50 90  1  0  0  0  0
 61 97  1  0  0  0  0
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 60 96  1  0  0  0  0
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 22 79  1  0  0  0  0
 17 76  1  0  0  0  0
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 35 84  1  1  0  0  0
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 19 77  1  0  0  0  0
 21 78  1  0  0  0  0
 27 82  1  0  0  0  0
 26 81  1  0  0  0  0
 31 83  1  0  0  0  0
 38 85  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
    3.4938   -2.3850    5.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -2.0243    5.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.7218    5.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.9730    4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.7533    3.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9299   -4.9421    3.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -5.8421    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -5.1702    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6699   -4.9154    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -3.8592    1.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734   -3.2366   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.5253   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.3358   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.9310   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.3592   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.7641   -3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -2.3924   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -1.8078   -5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -2.3762   -5.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.6070   -5.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.0373   -6.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.0309   -5.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.5442   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.1775   -3.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7106    1.2899   -2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    1.3677   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.4939   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    3.5065   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.7010   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    4.8343    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    5.6364   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.4777   -1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.3951   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    2.3297   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.8220   -2.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3744   -1.4597   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.4514   -4.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -2.0737   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.9404    2.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6667   -1.8180    2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.6706    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.5291    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.4154    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.6758    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8039    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123573D          

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  8 10  1  0  0  0  0
 43 41  1  0  0  0  0
 41 40  1  0  0  0  0
  2  3  1  0  0  0  0
 41 42  2  0  0  0  0
 25 26  2  0  0  0  0
 33 32  1  0  0  0  0
 32 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
 33 34  2  0  0  0  0
 62 63  1  0  0  0  0
 28 29  1  0  0  0  0
 52 51  1  0  0  0  0
 29 30  2  0  0  0  0
 53 54  1  0  0  0  0
 29 31  1  0  0  0  0
 39 40  1  0  0  0  0
 12 13  2  0  0  0  0
 54 61  2  0  0  0  0
 51 49  2  0  0  0  0
 36 38  1  0  0  0  0
 61 59  1  0  0  0  0
 36 37  2  0  0  0  0
 35 36  1  0  0  0  0
 11 12  1  0  0  0  0
 39 86  1  1  0  0  0
  5 69  1  6  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  6  0  0  0
 10 74  1  6  0  0  0
  9 73  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  3 66  1  0  0  0  0
 51 91  1  0  0  0  0
 46 88  1  0  0  0  0
 53 92  1  1  0  0  0
 62 98  1  6  0  0  0
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 61 97  1  0  0  0  0
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 60 96  1  0  0  0  0
 58 95  1  0  0  0  0
 65 99  1  0  0  0  0
 22 79  1  0  0  0  0
 17 76  1  0  0  0  0
 24 80  1  6  0  0  0
 35 84  1  1  0  0  0
 15 75  1  0  0  0  0
 19 77  1  0  0  0  0
 21 78  1  0  0  0  0
 27 82  1  0  0  0  0
 26 81  1  0  0  0  0
 31 83  1  0  0  0  0
 38 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(C(=O)O1)[C@@]1([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2C([H])=C(C(=O)O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(C([H])([H])C(=O)O[H])[C@]2([H])OC(=O)C2=C([H])C3=C(C([H])=C(O[H])C(O[H])=C3[H])[C@@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]2([H])C(=O)O[H])[C@]1([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H34O22/c44-22-3-1-14(7-23(22)45)32-18-10-26(48)24(46)8-15(18)5-20(34(32)39(55)56)43(61)65-37-30(12-31(51)52)62-13-28(50)36(37)64-42(60)21-6-16-9-25(47)27(49)11-19(16)33(35(21)40(57)58)17-2-4-29(38(53)54)63-41(17)59/h1-11,28,30,32-37,44-50H,12-13H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t28-,30-,32+,33-,34+,35-,36-,37-/m0/s1

> <INCHI_KEY>
VMWRMZUOUIDYCS-ARUDPIHHSA-N

> <FORMULA>
C43H34O22

> <MOLECULAR_WEIGHT>
902.723

> <EXACT_MASS>
902.154172735

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
83.00197653321125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R)-2-carboxy-3-({[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxy}carbonyl)-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-2-oxo-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.5433316913333317

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.1768823506804162

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.645443094072136

> <JCHEM_PKA_STRONGEST_BASIC>
-6.294503868865957

> <JCHEM_POLAR_SURFACE_AREA>
378.94000000000005

> <JCHEM_REFRACTIVITY>
214.02390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1R,2R)-2-carboxy-3-({[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxy}carbonyl)-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
    3.4938   -2.3850    5.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -2.0243    5.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.7218    5.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.9730    4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.7533    3.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9299   -4.9421    3.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -5.8421    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -5.1702    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6699   -4.9154    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -3.8592    1.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734   -3.2366   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.5253   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.3358   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.9310   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.3592   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.7641   -3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -2.3924   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -1.8078   -5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -2.3762   -5.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.6070   -5.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.0373   -6.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.0309   -5.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.5442   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.1775   -3.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7106    1.2899   -2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    1.3677   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.4939   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    3.5065   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.7010   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    4.8343    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    5.6364   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.4777   -1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.3951   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    2.3297   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.8220   -2.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3744   -1.4597   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.4514   -4.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -2.0737   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.9404    2.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6667   -1.8180    2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.6706    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.5291    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.4154    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.6758    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8039    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    4.1099    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    5.1749    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    6.4469    1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    4.9637    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    6.0632    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.6730    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    2.5797    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.1586    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6918    0.7817    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -0.0686    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.4848   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.0580   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.4905   -3.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.7863   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.1620   -3.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.2074   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.0899    2.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4367   -0.0679    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.1303    4.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.2503    4.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.5224    5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -3.6508    5.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -2.4209    5.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.0735    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -6.1582    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -6.7228    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -5.8398    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -4.6539    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -4.1042    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -3.1625   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -3.3280   -3.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -3.2158   -5.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -0.6615   -6.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.9682   -5.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.6628   -4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.5998   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    2.5103   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    5.3751   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.2535   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.0221   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -2.5874    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.8956    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    4.3126    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    7.0245    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1872    1.1539    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
 18 20  2  0
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  7  8  1  0
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 14 12  1  0
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 39 40  1  0
 12 13  2  0
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 51 49  2  0
 36 38  1  0
 61 59  1  0
 36 37  2  0
 35 36  1  0
 11 12  1  0
 39 86  1  1
  5 69  1  6
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  8 72  1  6
 10 74  1  6
  9 73  1  0
  4 67  1  0
  4 68  1  0
  3 66  1  0
 51 91  1  0
 46 88  1  0
 53 92  1  1
 62 98  1  6
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 48 89  1  0
 50 90  1  0
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 56 94  1  0
 55 93  1  0
 60 96  1  0
 58 95  1  0
 65 99  1  0
 22 79  1  0
 17 76  1  0
 24 80  1  6
 35 84  1  1
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 19 77  1  0
 21 78  1  0
 27 82  1  0
 26 81  1  0
 31 83  1  0
 38 85  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       3.494  -2.385   5.040  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.326  -2.024   5.041  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.977  -0.722   5.101  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.162  -2.973   4.936  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.145  -3.753   3.618  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.930  -4.942   3.766  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.777  -5.842   2.661  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.261  -5.170   1.380  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.670  -4.915   1.492  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.488  -3.859   1.135  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.073  -3.237  -0.029  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.269  -2.525  -0.841  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.068  -2.336  -0.690  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.015  -1.931  -1.974  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.242  -2.359  -2.318  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.939  -1.764  -3.462  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.073  -2.392  -3.995  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.737  -1.808  -5.068  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.847  -2.376  -5.629  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.285  -0.607  -5.608  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.950  -0.037  -6.655  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.168   0.031  -5.091  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.484  -0.544  -4.008  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.287   0.178  -3.388  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.711   1.290  -2.420  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.886   1.368  -1.773  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.222   2.494  -0.953  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.357   3.506  -0.845  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.723   4.701  -0.043  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.777   4.834   0.555  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.752   5.636  -0.052  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.097   3.478  -1.478  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.729   2.395  -2.231  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.604   2.330  -2.722  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.301  -0.822  -2.713  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.374  -1.460  -3.749  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.570  -1.451  -4.956  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.711  -2.074  -3.220  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.573  -2.940   2.373  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.667  -1.818   2.279  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.159  -0.671   1.751  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.254  -0.529   1.233  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.158   0.415   1.871  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.598   1.676   1.714  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.333   2.804   1.785  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.159   4.110   1.859  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.731   5.175   1.843  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.238   6.447   1.888  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.103   4.964   1.767  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.914   6.063   1.745  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.611   3.673   1.707  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.725   2.580   1.718  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.268   1.159   1.603  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.692   0.782   0.180  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.802  -0.069   0.004  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.190  -0.485  -1.271  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.466  -0.058  -2.373  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.832  -0.491  -3.614  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.372   0.786  -2.221  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.696   1.162  -3.347  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.980   1.207  -0.956  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.289   0.090   2.162  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.437  -0.068   3.674  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.538  -0.130   4.504  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.715  -0.250   4.064  0.00  0.00           O+0
HETATM   66  H   UNK     0       1.011  -0.522   5.049  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.216  -3.651   5.797  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.225  -2.421   5.043  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.101  -4.074   3.485  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.730  -6.158   2.586  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.388  -6.723   2.883  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.136  -5.840   0.523  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.858  -4.654   2.416  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.438  -4.104   0.929  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.746  -3.163  -1.786  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.427  -3.328  -3.572  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.026  -3.216  -5.171  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.676  -0.662  -6.855  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.839   0.968  -5.532  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.764   0.663  -4.226  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.650   0.600  -1.865  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.194   2.510  -0.463  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.951   5.375  -0.549  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.660  -0.254  -2.028  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.790  -2.022  -2.239  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.606  -2.587   2.481  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.649   1.896   1.538  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.224   4.313   1.932  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.028   7.024   1.895  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.836   5.767   1.647  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.682   3.501   1.634  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.187   1.154   2.205  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.372  -0.421   0.862  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.043  -1.144  -1.406  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.142  -0.143  -4.215  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.972   1.781  -3.104  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.124   1.865  -0.855  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.540  -0.891   1.736  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.688  -0.346   5.040  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    1    3                                                  
CONECT    3    2   66                                                       
CONECT    4    5    2   67   68                                             
CONECT    5   39    6    4   69                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   70   71                                             
CONECT    8    9    7   10   72                                             
CONECT    9    8   73                                                       
CONECT   10   11   39    8   74                                             
CONECT   11   10   12                                                       
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   35   15   12                                                  
CONECT   15   16   14   75                                                  
CONECT   16   17   23   15                                                  
CONECT   17   16   18   76                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   77                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20   78                                                       
CONECT   22   20   23   79                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   35   25   80                                             
CONECT   25   24   33   26                                                  
CONECT   26   25   27   81                                                  
CONECT   27   28   26   82                                                  
CONECT   28   32   27   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   83                                                       
CONECT   32   33   28                                                       
CONECT   33   25   32   34                                                  
CONECT   34   33                                                            
CONECT   35   24   14   36   84                                             
CONECT   36   38   37   35                                                  
CONECT   37   36                                                            
CONECT   38   36   85                                                       
CONECT   39    5   10   40   86                                             
CONECT   40   41   39                                                       
CONECT   41   43   40   42                                                  
CONECT   42   41                                                            
CONECT   43   62   44   41                                                  
CONECT   44   45   43   87                                                  
CONECT   45   46   52   44                                                  
CONECT   46   47   45   88                                                  
CONECT   47   49   46   48                                                  
CONECT   48   47   89                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49   90                                                       
CONECT   51   52   49   91                                                  
CONECT   52   45   53   51                                                  
CONECT   53   52   62   54   92                                             
CONECT   54   55   53   61                                                  
CONECT   55   56   54   93                                                  
CONECT   56   57   55   94                                                  
CONECT   57   59   56   58                                                  
CONECT   58   57   95                                                       
CONECT   59   57   60   61                                                  
CONECT   60   59   96                                                       
CONECT   61   54   59   97                                                  
CONECT   62   53   43   63   98                                             
CONECT   63   65   64   62                                                  
CONECT   64   63                                                            
CONECT   65   63   99                                                       
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   15                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   31                                                            
CONECT   84   35                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
CONECT   89   48                                                            
CONECT   90   50                                                            
CONECT   91   51                                                            
CONECT   92   53                                                            
CONECT   93   55                                                            
CONECT   94   56                                                            
CONECT   95   58                                                            
CONECT   96   60                                                            
CONECT   97   61                                                            
CONECT   98   62                                                            
CONECT   99   65                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

RDKit          3D

99105  0  0  0  0  0  0  0  0999 V2000
    3.4938   -2.3850    5.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -2.0243    5.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.7218    5.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -2.9730    4.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -3.7533    3.6176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9299   -4.9421    3.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -5.8421    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -5.1702    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6699   -4.9154    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -3.8592    1.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0734   -3.2366   -0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -2.5253   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.3358   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -1.9310   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -2.3592   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.7641   -3.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -2.3924   -3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -1.8078   -5.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -2.3762   -5.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -0.6070   -5.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -0.0373   -6.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.0309   -5.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.5442   -4.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.1775   -3.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7106    1.2899   -2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    1.3677   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.4939   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    3.5065   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.7010   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    4.8343    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    5.6364   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.4777   -1.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.3951   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    2.3297   -2.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.8220   -2.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3744   -1.4597   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.4514   -4.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -2.0737   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -2.9404    2.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6667   -1.8180    2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.6706    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.5291    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.4154    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    1.6758    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8039    1.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    4.1099    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    5.1749    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    6.4469    1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    4.9637    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    6.0632    1.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.6730    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    2.5797    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    1.1586    1.6026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6918    0.7817    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -0.0686    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.4848   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -0.0580   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.4905   -3.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.7863   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.1620   -3.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.2074   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.0899    2.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4367   -0.0679    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.1303    4.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.2503    4.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.5224    5.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -3.6508    5.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251   -2.4209    5.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.0735    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -6.1582    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -6.7228    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -5.8398    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -4.6539    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -4.1042    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -3.1625   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -3.3280   -3.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -3.2158   -5.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   -0.6615   -6.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.9682   -5.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.6628   -4.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.5998   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    2.5103   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    5.3751   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.2535   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.0221   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -2.5874    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.8956    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    4.3126    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    7.0245    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    5.7669    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817    3.5014    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    1.1539    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.4212    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.1438   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -0.1432   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.7814   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.8649   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -0.8907    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -0.3458    5.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₄O₂₂

Average Mass

902.7230 Da

Monoisotopic Mass

902.15417 Da

IUPAC Name

3-[(1R,2R)-2-carboxy-3-({[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxy}carbonyl)-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-2-oxo-2H-pyran-6-carboxylic acid

Traditional Name

5-[(1R,2R)-2-carboxy-3-({[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxy}carbonyl)-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C([H])=C(C(=O)O1)[C@@]1([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2C([H])=C(C(=O)O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(C([H])([H])C(=O)O[H])[C@]2([H])OC(=O)C2=C([H])C3=C(C([H])=C(O[H])C(O[H])=C3[H])[C@@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]2([H])C(=O)O[H])[C@]1([H])C(=O)O[H]

InChI Identifier

InChI=1S/C43H34O22/c44-22-3-1-14(7-23(22)45)32-18-10-26(48)24(46)8-15(18)5-20(34(32)39(55)56)43(61)65-37-30(12-31(51)52)62-13-28(50)36(37)64-42(60)21-6-16-9-25(47)27(49)11-19(16)33(35(21)40(57)58)17-2-4-29(38(53)54)63-41(17)59/h1-11,28,30,32-37,44-50H,12-13H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t28-,30-,32+,33-,34+,35-,36-,37-/m0/s1

InChI Key

VMWRMZUOUIDYCS-ARUDPIHHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Bazzania trilobata	JEOL database	Scher, J. M., et al., Phytochemistry 62, 769 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
1-aryltetralin lignan
Pentacarboxylic acid or derivatives
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
2-naphthol
Naphthalene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	3.17	ALOGPS
logP	2.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	378.94 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	214.02 m³·mol⁻¹	ChemAxon
Polarizability	83 Å³	ChemAxon
Number of Rings	7	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

101231536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Scher, J. M., et al. (2003). Scher, J. M., et al., Phytochemistry 62, 769 (2003). Phytochem..

Showing NP-Card for trilobatin G (NP0030668)

MOL for NP0030668 (trilobatin G)

3D MOL for NP0030668 (trilobatin G)

3D SDF for NP0030668 (trilobatin G)

3D-SDF for NP0030668 (trilobatin G)

PDB for NP0030668 (trilobatin G)

3D PDB for NP0030668 (trilobatin G)

SMILES for NP0030668 (trilobatin G)

INCHI for NP0030668 (trilobatin G)

Structure for NP0030668 (trilobatin G)

3D Structure for NP0030668 (trilobatin G)