NP-MRD: Showing NP-Card for schindilactone I (NP0042861)

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Record Information

Version

1.0

Created at

2021-06-21 00:25:17 UTC

Updated at

2021-06-30 00:18:12 UTC

NP-MRD ID

NP0042861

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schindilactone I

Provided By

JEOL Database JEOL Logo

Description

(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁰]Tricosane-5,14,19-trione belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. schindilactone I is found in Schisandra chinensis. It was first documented in 2014 (Shi. Y.-M., et al.). Based on a literature review very few articles have been published on (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁰]Tricosane-5,14,19-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

 76 82  0  0  0  0            999 V2000
   -6.4021   -0.5040    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.7697   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.0311   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.4638   -0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.2642   -0.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1004    2.8695    1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2281    3.3412    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    3.5521    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.7322    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.9792    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    5.5176    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.6014    0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8193    2.1442    1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4818    1.0387    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7810   -0.3233    0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4276   -1.6106    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706   -1.4772   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3507   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.3888   -0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -3.2192    1.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3500   -2.8645    0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -2.6712    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -3.8976    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4373   -4.2689   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3011    0.8017   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.3409   -1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1529    2.2257   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    2.9444   -2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9386    1.1062   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    3.3299   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6142    3.0257   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    2.0411   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.1981    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.4367    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6876   -1.3330    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.2789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    2.6033   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9386    1.7929    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.1442    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    2.8273    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    4.4196    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6204    5.9970    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3064    1.9165    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1728   -0.3414    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.3556    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.9664    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -4.2685    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5233    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.5603   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -5.1951   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -3.8528   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -2.6466   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.9208    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -2.2674    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.3631   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0043   -0.5704   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.1202   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.5673   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.9253   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4943   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    4.0309   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0  0  0  0
 32 31  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 16 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 37  5  1  0  0  0  0
 21 22  1  1  0  0  0
  5  6  1  0  0  0  0
 24 25  1  6  0  0  0
  6  8  1  0  0  0  0
 24 26  1  0  0  0  0
  8 10  1  0  0  0  0
 32 33  2  0  0  0  0
  4  3  1  0  0  0  0
 34 36  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 31 14  1  0  0  0  0
 39 40  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 12 10  1  0  0  0  0
  5 46  1  1  0  0  0
  3  2  2  0  0  0  0
 10 11  1  6  0  0  0
  2 39  1  0  0  0  0
 37 76  1  6  0  0  0
 39 38  1  0  0  0  0
 31 74  1  1  0  0  0
 38  4  1  0  0  0  0
 29 30  1  0  0  0  0
  5  4  1  0  0  0  0
 27 69  1  6  0  0  0
 14 36  1  0  0  0  0
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 34 35  1  6  0  0  0
 37 34  1  0  0  0  0
  4 45  1  6  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
  6 47  1  6  0  0  0
  3 44  1  0  0  0  0
 20 60  1  0  0  0  0
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 22 62  1  0  0  0  0
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 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
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  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
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  7 48  1  0  0  0  0
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  7 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 30 73  1  0  0  0  0
 35 75  1  0  0  0  0
M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -6.4021   -0.5040    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.7697   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.0311   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.4638   -0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.2642   -0.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1004    2.8695    1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2281    3.3412    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    3.5521    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.7322    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.9792    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    5.5176    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.6014    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    2.1442    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0387    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7810   -0.3233    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.6106    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706   -1.4772   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3507   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.3888   -0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -3.2192    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.8645    0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -2.6712    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -3.8976    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -3.2770   -0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4373   -4.2689   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3844   -2.0268   -1.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4793    0.2376   -2.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011    0.8017   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.3409   -1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1529    2.2257   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    2.9444   -2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    2.0277   -1.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0582    1.4175   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.1062   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    3.3299   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6142    3.0257   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    2.0411   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.1981    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.4367    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -0.7474   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -1.3330    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.2789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    2.6033   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    4.3042   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.7929    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.1442    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    2.8273    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    4.4196    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    5.8719    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6204    5.9970    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    4.2136    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.9080   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.9165    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    2.0945    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.3414    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.3556    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.9664    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -4.2685    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5233    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.5603   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -5.1951   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -3.8528   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -2.6466   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.9208    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -2.2674    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.3631   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.3707   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -0.5704   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.1202   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.5673   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.9253   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4943   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    4.0309   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0
 32 31  1  0
 21 23  1  0
 23 24  1  0
 24 27  1  0
 21 16  1  0
 10 37  1  0
 14 15  1  1
 27 28  1  0
 16 15  1  0
 16 17  1  6
 17 18  1  0
 18 20  1  0
 20 21  1  0
 31 29  1  0
 18 19  2  0
 37  5  1  0
 21 22  1  1
  5  6  1  0
 24 25  1  6
  6  8  1  0
 24 26  1  0
  8 10  1  0
 32 33  2  0
  4  3  1  0
 34 36  1  0
 28 29  1  0
  2  1  1  0
 31 14  1  0
 39 40  2  0
 14 13  1  0
  8  9  2  0
 13 12  1  0
  6  7  1  0
 12 10  1  0
  5 46  1  1
  3  2  2  0
 10 11  1  6
  2 39  1  0
 37 76  1  6
 39 38  1  0
 31 74  1  1
 38  4  1  0
 29 30  1  0
  5  4  1  0
 27 69  1  6
 14 36  1  0
 27 16  1  0
 34 35  1  6
 37 34  1  0
  4 45  1  6
 15 58  1  0
 15 59  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  6
 13 56  1  0
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 20 60  1  0
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 26 68  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 30 73  1  0
 35 75  1  0
M  END


  Mrv1652306212102253D          

 76 82  0  0  0  0            999 V2000
   -6.4021   -0.5040    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.7697   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.0311   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.4638   -0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.2642   -0.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1004    2.8695    1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2281    3.3412    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    3.5521    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.7322    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.9792    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    5.5176    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.6014    0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8193    2.1442    1.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4818    1.0387    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7810   -0.3233    0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4276   -1.6106    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706   -1.4772   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3507   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.3888   -0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -3.2192    1.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3500   -2.8645    0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -2.6712    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -3.8976    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -3.2770   -0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4373   -4.2689   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -3.0059    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -2.0268   -1.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2857   -0.9345   -1.6551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4793    0.2376   -2.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011    0.8017   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.3409   -1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1529    2.2257   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    2.9444   -2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    2.0277   -1.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0582    1.4175   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.1062   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    3.3299   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6142    3.0257   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    2.0411   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.1981    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.4367    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -0.7474   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -1.3330    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.2789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    2.6033   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    4.3042   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.7929    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.1442    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    2.8273    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    4.4196    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    5.8719    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    5.8839   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    5.9970    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    4.2136    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.9080   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.9165    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    2.0945    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.3414    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.3556    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.9664    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -4.2685    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5233    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.5603   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -5.1951   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -3.8528   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -2.6466   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.9208    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -2.2674    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.3631   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.3707   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -0.5704   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.1202   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.5673   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.9253   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4943   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    4.0309   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0  0  0  0
 32 31  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 21 16  1  0  0  0  0
 10 37  1  0  0  0  0
 14 15  1  1  0  0  0
 27 28  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 31 29  1  0  0  0  0
 18 19  2  0  0  0  0
 37  5  1  0  0  0  0
 21 22  1  1  0  0  0
  5  6  1  0  0  0  0
 24 25  1  6  0  0  0
  6  8  1  0  0  0  0
 24 26  1  0  0  0  0
  8 10  1  0  0  0  0
 32 33  2  0  0  0  0
  4  3  1  0  0  0  0
 34 36  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 31 14  1  0  0  0  0
 39 40  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 12 10  1  0  0  0  0
  5 46  1  1  0  0  0
  3  2  2  0  0  0  0
 10 11  1  6  0  0  0
  2 39  1  0  0  0  0
 37 76  1  6  0  0  0
 39 38  1  0  0  0  0
 31 74  1  1  0  0  0
 38  4  1  0  0  0  0
 29 30  1  0  0  0  0
  5  4  1  0  0  0  0
 27 69  1  6  0  0  0
 14 36  1  0  0  0  0
 27 16  1  0  0  0  0
 34 35  1  6  0  0  0
 37 34  1  0  0  0  0
  4 45  1  6  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
  6 47  1  6  0  0  0
  3 44  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 63  1  0  0  0  0
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 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 30 73  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@]23O[C@](O[H])(C(=O)[C@]12[H])[C@@]1([H])[C@@]([H])([C@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@@]([H])(C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O11/c1-12-8-15(37-23(12)34)18-13(2)21(32)25(5)6-7-26-11-27-16(24(3,4)39-28(27,35)10-17(31)38-27)9-14(30)19(26)22(33)29(36,40-26)20(18)25/h8,13-16,18-20,30,35-36H,6-7,9-11H2,1-5H3/t13-,14-,15+,16-,18+,19-,20-,25-,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
XNLOQHVIWBIRIU-JVULRCQXSA-N

> <FORMULA>
C29H36O11

> <MOLECULAR_WEIGHT>
560.596

> <EXACT_MASS>
560.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.55544111702111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.925798041

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.743274426256383

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963577501458342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949283716088341

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
134.25760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -6.4021   -0.5040    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.7697   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.0311   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.4638   -0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.2642   -0.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1004    2.8695    1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2281    3.3412    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    3.5521    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.7322    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.9792    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    5.5176    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.6014    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    2.1442    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0387    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7810   -0.3233    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.6106    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706   -1.4772   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3507   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.3888   -0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3500   -2.8645    0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -2.6712    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -3.8976    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -3.2770   -0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4373   -4.2689   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -3.0059    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -2.0268   -1.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2857   -0.9345   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.2376   -2.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011    0.8017   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.3409   -1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3723    2.9444   -2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0582    1.4175   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.1062   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    3.3299   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6142    3.0257   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    2.0411   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.1981    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.4367    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -0.7474   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -1.3330    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.2789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    2.6033   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    4.3042   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.7929    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.1442    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    2.8273    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    4.4196    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    5.8719    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    5.8839   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    5.9970    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    4.2136    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.9080   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.9165    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    2.0945    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.3414    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.3556    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.9664    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -4.2685    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5233    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.5603   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -5.1951   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -3.8528   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -2.6466   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.9208    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -2.2674    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.3631   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.3707   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -0.5704   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.1202   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.5673   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.9253   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4943   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    4.0309   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0
 32 31  1  0
 21 23  1  0
 23 24  1  0
 24 27  1  0
 21 16  1  0
 10 37  1  0
 14 15  1  1
 27 28  1  0
 16 15  1  0
 16 17  1  6
 17 18  1  0
 18 20  1  0
 20 21  1  0
 31 29  1  0
 18 19  2  0
 37  5  1  0
 21 22  1  1
  5  6  1  0
 24 25  1  6
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 24 26  1  0
  8 10  1  0
 32 33  2  0
  4  3  1  0
 34 36  1  0
 28 29  1  0
  2  1  1  0
 31 14  1  0
 39 40  2  0
 14 13  1  0
  8  9  2  0
 13 12  1  0
  6  7  1  0
 12 10  1  0
  5 46  1  1
  3  2  2  0
 10 11  1  6
  2 39  1  0
 37 76  1  6
 39 38  1  0
 31 74  1  1
 38  4  1  0
 29 30  1  0
  5  4  1  0
 27 69  1  6
 14 36  1  0
 27 16  1  0
 34 35  1  6
 37 34  1  0
  4 45  1  6
 15 58  1  0
 15 59  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  6
 13 56  1  0
 13 57  1  0
 12 54  1  0
 12 55  1  0
  6 47  1  6
  3 44  1  0
 20 60  1  0
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 22 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 30 73  1  0
 35 75  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      -6.402  -0.504   0.265  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.761   0.770  -0.122  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.504   1.031  -0.475  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.316   2.464  -0.808  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.259   3.264  -0.015  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.100   2.869   1.467  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.228   3.341   2.372  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.802   3.552   1.826  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.424   3.732   2.979  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.995   3.979   0.605  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.088   5.518   0.512  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.492   3.601   0.794  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.819   2.144   1.173  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.482   1.039   0.132  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.781  -0.323   0.798  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.428  -1.611   0.027  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.871  -1.477  -0.572  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.750  -2.351  -0.018  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.930  -2.389  -0.332  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.113  -3.219   1.013  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.350  -2.865   0.918  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.906  -2.671   2.205  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.096  -3.898   0.279  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.095  -3.277  -0.554  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.437  -4.269  -1.669  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.356  -3.006   0.276  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.384  -2.027  -1.095  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.286  -0.935  -1.655  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.479   0.238  -2.215  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.301   0.802  -3.249  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.195   1.341  -1.197  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.153   2.226  -1.813  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.372   2.944  -2.783  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.198   2.028  -1.130  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.058   1.418  -2.063  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.939   1.106  -0.089  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.792   3.330  -0.580  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.614   3.026  -0.529  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.486   2.041  -0.175  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.665   2.198   0.081  0.00  0.00           O+0
HETATM   41  H   UNK     0      -6.809  -0.437   1.279  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.220  -0.747  -0.421  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.688  -1.333   0.244  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.731   0.279  -0.538  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.160   2.603  -1.883  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.622   4.304  -0.028  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.939   1.793   1.586  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.990   3.144   3.423  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.166   2.827   2.151  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.395   4.420   2.275  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.124   5.872   0.483  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.581   5.884  -0.388  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.620   5.997   1.380  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.897   4.214   1.613  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.071   3.908  -0.085  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.306   1.917   2.116  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.894   2.095   1.398  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.173  -0.341   1.714  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.827  -0.356   1.123  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.539  -2.966   1.988  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.301  -4.269   0.769  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.804  -3.523   2.666  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.539  -4.560  -2.226  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.849  -5.195  -1.252  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.164  -3.853  -2.373  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.180  -2.647  -0.348  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.684  -3.921   0.782  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.183  -2.267   1.063  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.762  -2.363  -1.940  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.898  -1.371  -2.456  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.004  -0.570  -0.912  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.567  -0.120  -2.707  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.829   1.567  -3.639  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.107   1.925  -1.026  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.761   0.494  -2.149  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.822   4.031  -1.427  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   39                                                  
CONECT    3    4    2   44                                                  
CONECT    4    3   38    5   45                                             
CONECT    5   37    6   46    4                                             
CONECT    6    5    8    7   47                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6   10    9                                                  
CONECT    9    8                                                            
CONECT   10   37    8   12   11                                             
CONECT   11   10   51   52   53                                             
CONECT   12   13   10   54   55                                             
CONECT   13   14   12   56   57                                             
CONECT   14   15   31   13   36                                             
CONECT   15   14   16   58   59                                             
CONECT   16   21   15   17   27                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   60   61                                             
CONECT   21   23   16   20   22                                             
CONECT   22   21   62                                                       
CONECT   23   21   24                                                       
CONECT   24   23   27   25   26                                             
CONECT   25   24   63   64   65                                             
CONECT   26   24   66   67   68                                             
CONECT   27   24   28   69   16                                             
CONECT   28   27   29   70   71                                             
CONECT   29   31   28   30   72                                             
CONECT   30   29   73                                                       
CONECT   31   32   29   14   74                                             
CONECT   32   34   31   33                                                  
CONECT   33   32                                                            
CONECT   34   32   36   35   37                                             
CONECT   35   34   75                                                       
CONECT   36   34   14                                                       
CONECT   37   10    5   76   34                                             
CONECT   38   39    4                                                       
CONECT   39   40    2   38                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -6.4021   -0.5040    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.7697   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.0311   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.4638   -0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.2642   -0.0152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1004    2.8695    1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2281    3.3412    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    3.5521    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.7322    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.9792    0.6048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880    5.5176    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.6014    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    2.1442    1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0387    0.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7810   -0.3233    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.6106    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8706   -1.4772   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3507   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.3888   -0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -3.2192    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -2.8645    0.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9055   -2.6712    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -3.8976    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -3.2770   -0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4373   -4.2689   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -3.0059    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -2.0268   -1.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2857   -0.9345   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.2376   -2.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011    0.8017   -3.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.3409   -1.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1529    2.2257   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    2.9444   -2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    2.0277   -1.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0582    1.4175   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.1062   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    3.3299   -0.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6142    3.0257   -0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    2.0411   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.1981    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -0.4367    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -0.7474   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876   -1.3330    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    0.2789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    2.6033   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    4.3042   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.7929    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    3.1442    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656    2.8273    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    4.4196    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    5.8719    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    5.8839   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    5.9970    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    4.2136    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.9080   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.9165    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    2.0945    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.3414    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.3556    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -2.9664    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -4.2685    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -3.5233    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -4.5603   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -5.1951   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -3.8528   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -2.6466   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -3.9208    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -2.2674    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.3631   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.3707   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -0.5704   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -0.1202   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.5673   -3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.9253   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4943   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    4.0309   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 32  1  0
 32 31  1  0
 21 23  1  0
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 35 75  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₁

Average Mass

560.5960 Da

Monoisotopic Mass

560.22576 Da

IUPAC Name

Traditional Name

(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-7,12,15-trihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,20}]tricosane-5,14,19-trione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C([H])([H])C(=O)O[C@]23C([H])([H])[C@]23O[C@](O[H])(C(=O)[C@]12[H])[C@@]1([H])[C@@]([H])([C@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@@]([H])(C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O11/c1-12-8-15(37-23(12)34)18-13(2)21(32)25(5)6-7-26-11-27-16(24(3,4)39-28(27,35)10-17(31)38-27)9-14(30)19(26)22(33)29(36,40-26)20(18)25/h8,13-16,18-20,30,35-36H,6-7,9-11H2,1-5H3/t13-,14-,15+,16-,18+,19-,20-,25-,26-,27+,28+,29-/m0/s1

InChI Key

XNLOQHVIWBIRIU-JVULRCQXSA-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 chinensis	JEOL database	Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Terpene lactone
11-noriridane monoterpenoid
Monoterpenoid
Furofuran
Oxepane
2-furanone
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.94	ALOGPS
logP	1.93	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.26 m³·mol⁻¹	ChemAxon
Polarizability	55.56 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

73774593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi. Y.-M., et al. (2014). Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014). J. Tetrahedron.

Showing NP-Card for schindilactone I (NP0042861)

MOL for NP0042861 (schindilactone I)

3D MOL for NP0042861 (schindilactone I)

3D SDF for NP0042861 (schindilactone I)

3D-SDF for NP0042861 (schindilactone I)

PDB for NP0042861 (schindilactone I)

3D PDB for NP0042861 (schindilactone I)

SMILES for NP0042861 (schindilactone I)

INCHI for NP0042861 (schindilactone I)

Structure for NP0042861 (schindilactone I)

3D Structure for NP0042861 (schindilactone I)