NP-MRD: Showing NP-Card for pre-schisanartanin J (NP0041036)

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Record Information

Version

2.0

Created at

2021-06-20 23:03:17 UTC

Updated at

2021-06-30 00:15:19 UTC

NP-MRD ID

NP0041036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pre-schisanartanin J

Provided By

JEOL Database JEOL Logo

Description

pre-schisanartanin J is found in Schisandra sphenanthera. pre-schisanartanin J was first documented in 2012 (He, F., et al.). Based on a literature review very few articles have been published on 1,1,7-Trimethyl-3aalpha,9beta,10alpha-trihydroxy-7alpha,8alpha-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2alpha-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[f]azulene-3alpha-acetic acid 3,3a-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101033D          

 78 84  0  0  0  0            999 V2000
   -5.9042    1.0295    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.6611    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.4910   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1201   -1.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.1157   -2.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3357    2.4258   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.6379   -2.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8494   -0.4486   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.7569   -3.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6198    1.6734   -2.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4059    0.5989   -2.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5461   -0.5305   -3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.1737   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.7704    0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9500    2.2810    0.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6453    2.5742   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1762   -2.0112    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4595    0.1193   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1766    0.5092    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    1.1737    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3878    0.4751    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -3.2903    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.5412    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.2307    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.0147    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.8855    3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -2.4811    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -4.8765    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9139    2.1539   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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  3  2  2  0  0  0  0
  2 37  1  0  0  0  0
 37 36  1  0  0  0  0
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  2  1  1  0  0  0  0
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 22 23  2  0  0  0  0
 14 19  1  1  0  0  0
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 27 28  1  1  0  0  0
 11 34  1  0  0  0  0
 33 76  1  1  0  0  0
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 17 18  1  6  0  0  0
 20 21  1  6  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  6  0  0  0
 11 13  1  0  0  0  0
 17  9  1  0  0  0  0
 11 12  1  6  0  0  0
 33 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
  4 43  1  6  0  0  0
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 34 77  1  1  0  0  0
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 12 52  1  0  0  0  0
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M  END

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
   -5.9042    1.0295    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.6611    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.4910   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1201   -1.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.1157   -2.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3357    2.4258   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.6379   -2.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8494   -0.4486   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.7569   -3.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6198    1.6734   -2.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4059    0.5989   -2.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5461   -0.5305   -3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.1737   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.7704    0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9500    2.2810    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2237   -2.9712    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -1.9573    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -0.5028    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -1.4742   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.6813   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    1.3417    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.1539   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -0.1880   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 34 35  1  0
 10 11  1  0
  9  7  1  0
 30 20  1  0
  7  5  1  0
  5  4  1  0
  4  3  1  0
 32 31  1  0
 31 30  1  0
 25 26  1  0
 26 27  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36  4  1  0
 27 30  1  0
  2  1  1  0
 25 20  1  0
 37 38  2  0
 33 32  1  0
 22 23  2  0
 14 19  1  1
 25 64  1  1
 19 20  1  0
 27 28  1  1
 11 34  1  0
 33 76  1  1
 34 33  1  0
 17 18  1  6
 20 21  1  6
 10 51  1  6
 21 22  1  0
 27 29  1  0
 22 24  1  0
 30 71  1  6
 24 25  1  0
 14 13  1  0
 10 17  1  0
  7  8  1  0
  9 10  1  0
  9 50  1  6
 11 13  1  0
 17  9  1  0
 11 12  1  6
 33 14  1  0
  5  6  1  0
 14 15  1  0
  4 43  1  6
 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 19 60  1  0
 19 61  1  0
 34 77  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 24 62  1  0
 24 63  1  0
 35 78  1  0
  7 46  1  1
  5 44  1  6
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 12 52  1  0
  6 45  1  0
M  END


  Mrv1652306212101033D          

 78 84  0  0  0  0            999 V2000
   -5.9042    1.0295    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.6611    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.4910   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1201   -1.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.1157   -2.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3357    2.4258   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.6379   -2.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8494   -0.4486   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.7569   -3.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6198    1.6734   -2.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4059    0.5989   -2.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5461   -0.5305   -3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.1737   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.7704    0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9500    2.2810    0.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6453    2.5742   -0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8265    2.7121   -2.1740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9674    4.1515   -2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.0750    1.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8472   -1.4608    1.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762   -2.0112    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -2.4645    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.8837   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -2.3424    1.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0312   -1.9582    2.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7242   -3.0966    3.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -2.8551    2.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534   -2.0094    4.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -4.2114    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.1686    1.4822 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4449   -1.3157    1.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4848   -0.7592   -0.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8599    0.6387   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8182    1.0656   -1.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8758    0.5120   -2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.1193   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    0.4251    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.5092    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    1.1737    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1743    0.2439    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.9618    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.6018   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -0.8978   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.2054   -3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.3349   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.1710   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.0732   -4.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.3305   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.7773   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    2.2028   -4.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    2.0230   -3.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -1.1148   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    2.9466   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.5701    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    1.8140   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    3.5159   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    4.2327   -3.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    4.7155   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    4.6236   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.3849    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.4751    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -3.2903    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.5412    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.2307    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.0147    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.8855    3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -2.4811    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -4.8765    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -4.1082    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -4.7209    3.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.9712    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -1.9573    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -0.5028    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -1.4742   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.6813   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    1.3417    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.1539   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -0.1880   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
 10 11  1  0  0  0  0
  9  7  1  0  0  0  0
 30 20  1  0  0  0  0
  7  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3  2  2  0  0  0  0
  2 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36  4  1  0  0  0  0
 27 30  1  0  0  0  0
  2  1  1  0  0  0  0
 25 20  1  0  0  0  0
 37 38  2  0  0  0  0
 33 32  1  0  0  0  0
 22 23  2  0  0  0  0
 14 19  1  1  0  0  0
 25 64  1  1  0  0  0
 19 20  1  0  0  0  0
 27 28  1  1  0  0  0
 11 34  1  0  0  0  0
 33 76  1  1  0  0  0
 34 33  1  0  0  0  0
 17 18  1  6  0  0  0
 20 21  1  6  0  0  0
 10 51  1  6  0  0  0
 21 22  1  0  0  0  0
 27 29  1  0  0  0  0
 22 24  1  0  0  0  0
 30 71  1  6  0  0  0
 24 25  1  0  0  0  0
 14 13  1  0  0  0  0
 10 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  6  0  0  0
 11 13  1  0  0  0  0
 17  9  1  0  0  0  0
 11 12  1  6  0  0  0
 33 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
  4 43  1  6  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 34 77  1  1  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 35 78  1  0  0  0  0
  7 46  1  1  0  0  0
  5 44  1  6  0  0  0
  3 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 12 52  1  0  0  0  0
  6 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]13O[C@]2(O[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]2([H])C([H])([H])C(=O)O[C@]12C3([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-13-10-16(35-24(13)33)21(31)14(2)20-22-26(20,5)8-9-27-12-28-17(7-6-15(27)23(32)29(22,34)38-27)25(3,4)36-18(28)11-19(30)37-28/h10,14-18,20-23,31-32,34H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22-,23+,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
ZLYYRQGRTFBEPU-HZKXOOTJSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.87801433114588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,13S,14R,15S,16S,17R,18R)-14,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-5-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.8268138313333324

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.382529237347338

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.887492224407156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2948417399870173

> <JCHEM_POLAR_SURFACE_AREA>
131.75000000000003

> <JCHEM_REFRACTIVITY>
132.6918

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,13S,14R,15S,16S,17R,18R)-14,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
   -5.9042    1.0295    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.6611    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.4910   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1201   -1.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.1157   -2.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3357    2.4258   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.6379   -2.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8494   -0.4486   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.7569   -3.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6198    1.6734   -2.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4059    0.5989   -2.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5461   -0.5305   -3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.1737   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.7704    0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9500    2.2810    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.5742   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    2.7121   -2.1740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9674    4.1515   -2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.0750    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -1.4608    1.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1762   -2.0112    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643   -2.4645    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.8837   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -2.3424    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.9582    2.5310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7242   -3.0966    3.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -2.8551    2.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534   -2.0094    4.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -4.2114    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.1686    1.4822 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4449   -1.3157    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -0.7592   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    0.6387   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8182    1.0656   -1.8296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8758    0.5120   -2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    0.1193   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    0.4251    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.5092    1.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    1.1737    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1743    0.2439    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.9618    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.6018   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -0.8978   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    1.2054   -3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.3349   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.1710   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.0732   -4.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.3305   -3.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.7773   -4.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    2.2028   -4.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    2.0230   -3.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -1.1148   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    2.9466   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.5701    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    1.8140   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344    3.5159   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    4.2327   -3.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    4.7155   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    4.6236   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.3849    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.4751    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -3.2903    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.5412    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -1.2307    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.0147    4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.8855    3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -2.4811    4.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -4.8765    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127   -4.1082    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -4.7209    3.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -2.9712    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249   -1.9573    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -0.5028    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -1.4742   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -0.6813   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    1.3417    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.1539   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -0.1880   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 34 35  1  0
 10 11  1  0
  9  7  1  0
 30 20  1  0
  7  5  1  0
  5  4  1  0
  4  3  1  0
 32 31  1  0
 31 30  1  0
 25 26  1  0
 26 27  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36  4  1  0
 27 30  1  0
  2  1  1  0
 25 20  1  0
 37 38  2  0
 33 32  1  0
 22 23  2  0
 14 19  1  1
 25 64  1  1
 19 20  1  0
 27 28  1  1
 11 34  1  0
 33 76  1  1
 34 33  1  0
 17 18  1  6
 20 21  1  6
 10 51  1  6
 21 22  1  0
 27 29  1  0
 22 24  1  0
 30 71  1  6
 24 25  1  0
 14 13  1  0
 10 17  1  0
  7  8  1  0
  9 10  1  0
  9 50  1  6
 11 13  1  0
 17  9  1  0
 11 12  1  6
 33 14  1  0
  5  6  1  0
 14 15  1  0
  4 43  1  6
 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 19 60  1  0
 19 61  1  0
 34 77  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 24 62  1  0
 24 63  1  0
 35 78  1  0
  7 46  1  1
  5 44  1  6
  3 42  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 12 52  1  0
  6 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.904   1.030   0.761  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.679   0.661   0.022  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.473   0.491  -1.283  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.063   0.120  -1.560  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.303   1.116  -2.478  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.336   2.426  -1.890  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.838   0.638  -2.722  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.849  -0.449  -3.811  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.099   1.757  -3.136  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.620   1.673  -2.978  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.406   0.599  -2.285  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.546  -0.531  -3.128  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.725   0.174  -1.115  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.371   0.770   0.013  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.950   2.281   0.088  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.645   2.574  -0.659  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.827   2.712  -2.174  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.967   4.152  -2.619  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.858   0.075   1.290  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.847  -1.461   1.343  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.176  -2.011   0.196  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.064  -2.465   0.518  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.864  -2.884  -0.305  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.319  -2.342   1.984  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.031  -1.958   2.531  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.724  -3.097   3.061  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.132  -2.855   2.862  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.653  -2.009   4.032  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.839  -4.211   2.865  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.200  -2.169   1.482  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.445  -1.316   1.234  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.485  -0.759  -0.188  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.860   0.639  -0.345  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.818   1.066  -1.830  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.876   0.512  -2.611  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.459   0.119  -0.254  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.393   0.425   0.686  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.177   0.509   1.880  0.00  0.00           O+0
HETATM   39  H   UNK     0      -6.751   1.174   0.082  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.174   0.244   1.474  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.754   1.962   1.314  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.224   0.602  -2.051  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.020  -0.898  -1.960  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.827   1.205  -3.437  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.997   2.335  -0.983  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.473   0.171  -1.806  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.303  -0.073  -4.735  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.412  -1.331  -3.491  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.159  -0.777  -4.068  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.260   2.203  -4.063  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.187   2.023  -3.839  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.838  -1.115  -2.798  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.736   2.947  -0.285  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.833   2.570   1.141  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.094   1.814  -0.398  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.234   3.516  -0.273  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.128   4.233  -3.700  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.062   4.715  -2.374  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.819   4.624  -2.118  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.809   0.385   1.407  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.388   0.475   2.163  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.683  -3.290   2.387  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.048  -1.541   2.133  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.940  -1.231   3.345  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.197  -1.015   4.052  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.740  -1.886   3.990  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.400  -2.481   4.988  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.415  -4.877   2.103  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.913  -4.108   2.678  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.700  -4.721   3.825  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.224  -2.971   0.729  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.325  -1.957   1.371  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.543  -0.503   1.962  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.036  -1.474  -0.888  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.543  -0.681  -0.473  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.468   1.342   0.238  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.914   2.154  -1.907  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.449  -0.188  -3.151  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3   37    1                                                  
CONECT    3    4    2   42                                                  
CONECT    4    5    3   36   43                                             
CONECT    5    7    4    6   44                                             
CONECT    6    5   45                                                       
CONECT    7    9    5    8   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9    7   10   50   17                                             
CONECT   10   11   51   17    9                                             
CONECT   11   10   34   13   12                                             
CONECT   12   11   52                                                       
CONECT   13   14   11                                                       
CONECT   14   19   13   33   15                                             
CONECT   15   16   14   53   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   10    9                                             
CONECT   18   17   57   58   59                                             
CONECT   19   14   20   60   61                                             
CONECT   20   30   25   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   23   21   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   62   63                                             
CONECT   25   26   20   64   24                                             
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27   65   66   67                                             
CONECT   29   27   68   69   70                                             
CONECT   30   20   31   27   71                                             
CONECT   31   32   30   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   32   76   34   14                                             
CONECT   34   35   11   33   77                                             
CONECT   35   34   78                                                       
CONECT   36   37    4                                                       
CONECT   37    2   36   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

RDKit          3D

78 84  0  0  0  0  0  0  0  0999 V2000
   -5.9042    1.0295    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.6611    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    0.4910   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    0.1201   -1.5597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3030    1.1157   -2.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3357    2.4258   -1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.6379   -2.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8494   -0.4486   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.7569   -3.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6198    1.6734   -2.9779 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4059    0.5989   -2.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5461   -0.5305   -3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.1737   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.7704    0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9500    2.2810    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    2.5742   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    2.7121   -2.1740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9674    4.1515   -2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.0750    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4492   -0.1880   -3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
1,1,7-Trimethyl-3aalpha,9b,10a-trihydroxy-7a,8a-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2a-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3a-acetate 3,3a-lactone	Generator
1,1,7-Trimethyl-3aalpha,9b,10a-trihydroxy-7a,8a-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2a-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3a-acetic acid 3,3a-lactone	Generator
1,1,7-Trimethyl-3aalpha,9beta,10alpha-trihydroxy-7alpha,8alpha-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2alpha-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3alpha-acetate 3,3a-lactone	Generator
1,1,7-Trimethyl-3aalpha,9β,10α-trihydroxy-7α,8α-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2α-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3α-acetate 3,3a-lactone	Generator
1,1,7-Trimethyl-3aalpha,9β,10α-trihydroxy-7α,8α-[(1R,2S,3S)-2-methyl-3-hydroxy-3-[4-methyl-5-oxo-2,5-dihydrofuran-2α-yl]propylidene]-3a,4,5,6,7,8,9,10,10abeta,11,12,12aalpha-dodecahydro-3H-4aalpha,9-epoxy-1H-2-oxacycloocta[F]azulene-3α-acetic acid 3,3a-lactone	Generator

Chemical Formula

C₂₉H₄₀O₉

Average Mass

532.6300 Da

Monoisotopic Mass

532.26723 Da

IUPAC Name

(1S,3R,7R,10S,13S,14R,15S,16S,17R,18R)-14,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-5-one

Traditional Name

(1S,3R,7R,10S,13S,14R,15S,16S,17R,18R)-14,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]13O[C@]2(O[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(O[C@]2([H])C([H])([H])C(=O)O[C@]12C3([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O9/c1-13-10-16(35-24(13)33)21(31)14(2)20-22-26(20,5)8-9-27-12-28-17(7-6-15(27)23(32)29(22,34)38-27)25(3,4)36-18(28)11-19(30)37-28/h10,14-18,20-23,31-32,34H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21-,22-,23+,26+,27-,28+,29-/m0/s1

InChI Key

ZLYYRQGRTFBEPU-HZKXOOTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schisandra sphenanthera	JEOL database	He, F., et al, Tetrahedron 68, 440 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.11	ALOGPS
logP	1.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.69 m³·mol⁻¹	ChemAxon
Polarizability	54.88 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

56968885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He, F., et al. (2012). He, F., et al, Tetrahedron 68, 440 (2012). Tetrahedron.

Showing NP-Card for pre-schisanartanin J (NP0041036)

MOL for NP0041036 (pre-schisanartanin J)

3D MOL for NP0041036 (pre-schisanartanin J)

3D SDF for NP0041036 (pre-schisanartanin J)

3D-SDF for NP0041036 (pre-schisanartanin J)

PDB for NP0041036 (pre-schisanartanin J)

3D PDB for NP0041036 (pre-schisanartanin J)

SMILES for NP0041036 (pre-schisanartanin J)

INCHI for NP0041036 (pre-schisanartanin J)

Structure for NP0041036 (pre-schisanartanin J)

3D Structure for NP0041036 (pre-schisanartanin J)