NP-MRD: Showing NP-Card for pre-schisanartanin E (NP0041032)

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Record Information

Version

1.0

Created at

2021-06-20 23:03:08 UTC

Updated at

2021-06-30 00:15:18 UTC

NP-MRD ID

NP0041032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pre-schisanartanin E

Provided By

JEOL Database JEOL Logo

Description

pre-schisanartanin E is found in Schisandra sphenanthera. It was first documented in 2012 (He, F., et al.). Based on a literature review a significant number of articles have been published on 1,1,7-Trimethyl-3aalpha,9beta,11beta-trihydroxy-7alpha,8alpha-[(1R,2S,3E)-2-methyl-3-[4-methyl-5-oxofuran-2(5H)-ylidene]propylidene]-10-oxo-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          

 74 80  0  0  0  0            999 V2000
    0.4084   -4.5237   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -3.5233   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.2159   -3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -1.7027   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.4389   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.7639   -4.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078    0.9999   -5.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.0155   -4.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    3.0735   -3.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2137    2.9937   -2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171    3.0997   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    1.7505   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.9017   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7278    1.8785   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7925    1.2531   -2.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4222    2.2664   -3.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6212    2.9981   -3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    0.6797    0.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2281    0.3305    1.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    0.2672    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.0188   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.3390   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.9734    0.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2248   -1.0643    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -0.9928    3.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    0.3302    3.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0316    0.6360    4.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.3390    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.2329    2.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0926    2.5780    2.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1741    3.4654    1.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1103    4.8119    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    3.2802    0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5815    3.9923   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    5.2160   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -2.7320   -4.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -3.8546   -4.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -4.9726   -4.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -5.3053   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -4.9939   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -4.0657   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.6393   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.2405   -5.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    0.5448   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.1918   -6.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.1324   -5.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    1.8671   -4.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    2.3925   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    4.0998   -3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    2.4653   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.3284   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.8906   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.3494   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.9121   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    3.5069   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    2.2921   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    3.7531   -4.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.7626    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1929    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.6729    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -2.4985    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.4225    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.6463    4.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.0795    5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5366    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.1518    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4594    5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.2917    5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    1.4619    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.4626    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.0915    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    3.3581    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    5.4245    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.7415    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
  9 10  1  0  0  0  0
  8  6  1  0  0  0  0
 29 19  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4 36  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  2  0  0  0  0
 24 19  1  0  0  0  0
  2  1  1  0  0  0  0
 33 31  1  0  0  0  0
 21 22  2  0  0  0  0
 13 18  1  0  0  0  0
 24 62  1  1  0  0  0
 18 19  1  0  0  0  0
 26 27  1  1  0  0  0
 10 34  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 33 74  1  1  0  0  0
 19 20  1  6  0  0  0
 16 17  1  6  0  0  0
 20 21  1  0  0  0  0
  9 49  1  6  0  0  0
 21 23  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
 29 69  1  6  0  0  0
  9 16  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
 16  8  1  0  0  0  0
  8 48  1  6  0  0  0
 10 12  1  0  0  0  0
 33 13  1  0  0  0  0
 10 11  1  6  0  0  0
 31 72  1  6  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  6 44  1  1  0  0  0
  5 43  1  0  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
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 32 73  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 11 50  1  0  0  0  0
M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    0.4084   -4.5237   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -3.5233   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.2159   -3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -1.7027   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.4389   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.7639   -4.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078    0.9999   -5.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.0155   -4.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    3.0735   -3.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2137    2.9937   -2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171    3.0997   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    1.7505   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.9017   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7278    1.8785   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    1.2531   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    2.2664   -3.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6212    2.9981   -3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    0.6797    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.3305    1.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    0.2672    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.0188   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.3390   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.9734    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.0643    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6535   -1.6393   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9685    0.5366    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9548    2.4626    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.0915    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    3.3581    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    5.4245    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.7415    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
 15 16  1  0
 34 35  2  0
  9 10  1  0
  8  6  1  0
 29 19  1  0
  6  5  1  0
  5  4  2  0
  4 36  1  0
 31 30  1  0
 30 29  1  0
 24 25  1  0
 25 26  1  0
 36 37  1  0
 37  2  1  0
  2  3  2  0
  3  4  1  0
 26 29  1  0
 37 38  2  0
 24 19  1  0
  2  1  1  0
 33 31  1  0
 21 22  2  0
 13 18  1  0
 24 62  1  1
 18 19  1  0
 26 27  1  1
 10 34  1  0
 31 32  1  0
 34 33  1  0
 33 74  1  1
 19 20  1  6
 16 17  1  6
 20 21  1  0
  9 49  1  6
 21 23  1  0
 26 28  1  0
 23 24  1  0
 29 69  1  6
  9 16  1  0
 13 12  1  0
  8  9  1  0
  6  7  1  0
 16  8  1  0
  8 48  1  6
 10 12  1  0
 33 13  1  0
 10 11  1  6
 31 72  1  6
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 30 71  1  0
 18 58  1  0
 18 59  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 23 60  1  0
 23 61  1  0
  6 44  1  1
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  3 42  1  0
  1 39  1  0
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 27 63  1  0
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 27 65  1  0
 32 73  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 11 50  1  0
M  END


  Mrv1652306212101033D          

 74 80  0  0  0  0            999 V2000
    0.4084   -4.5237   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -3.5233   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.2159   -3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -1.7027   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.4389   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.7639   -4.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078    0.9999   -5.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.0155   -4.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    3.0735   -3.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2137    2.9937   -2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171    3.0997   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    1.7505   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.9017   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7278    1.8785   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7925    1.2531   -2.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4222    2.2664   -3.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6212    2.9981   -3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    0.6797    0.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2281    0.3305    1.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    0.2672    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.0188   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.3390   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.9734    0.8811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2248   -1.0643    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -0.9928    3.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    0.3302    3.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0316    0.6360    4.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.3390    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.2329    2.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0926    2.5780    2.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1741    3.4654    1.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1103    4.8119    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    3.2802    0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5815    3.9923   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    5.2160   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -2.7320   -4.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -3.8546   -4.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644   -4.9726   -4.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -5.3053   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -4.9939   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -4.0657   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.6393   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.2405   -5.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    0.5448   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.1918   -6.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.1324   -5.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    1.8671   -4.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    2.3925   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5976    2.4653   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.3284   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1784    0.3494   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.9121   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    3.5069   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    2.2921   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    3.7531   -4.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.7626    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1929    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.6729    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -2.4985    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.4225    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.6463    4.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.0795    5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5366    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.1518    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4594    5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.2917    5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    1.4619    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.4626    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.0915    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    3.3581    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    5.4245    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.7415    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
  9 10  1  0  0  0  0
  8  6  1  0  0  0  0
 29 19  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4 36  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 36 37  1  0  0  0  0
 37  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  2  0  0  0  0
 24 19  1  0  0  0  0
  2  1  1  0  0  0  0
 33 31  1  0  0  0  0
 21 22  2  0  0  0  0
 13 18  1  0  0  0  0
 24 62  1  1  0  0  0
 18 19  1  0  0  0  0
 26 27  1  1  0  0  0
 10 34  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 33 74  1  1  0  0  0
 19 20  1  6  0  0  0
 16 17  1  6  0  0  0
 20 21  1  0  0  0  0
  9 49  1  6  0  0  0
 21 23  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
 29 69  1  6  0  0  0
  9 16  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
 16  8  1  0  0  0  0
  8 48  1  6  0  0  0
 10 12  1  0  0  0  0
 33 13  1  0  0  0  0
 10 11  1  6  0  0  0
 31 72  1  6  0  0  0
 30 70  1  0  0  0  0
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 14 51  1  0  0  0  0
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 15 54  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  6 44  1  1  0  0  0
  5 43  1  0  0  0  0
  3 42  1  0  0  0  0
  1 39  1  0  0  0  0
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 27 63  1  0  0  0  0
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 32 73  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 11 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041032

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-13(8-15-9-14(2)24(33)35-15)20-22-26(20,5)6-7-27-12-28-17(25(3,4)36-18(28)11-19(31)37-28)10-16(30)21(27)23(32)29(22,34)38-27/h8-9,13,16-18,20-22,30,34H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20-,21+,22+,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
OCMUEUSJYFBTDJ-BARIHFJISA-N

> <FORMULA>
C29H36O9

> <MOLECULAR_WEIGHT>
528.598

> <EXACT_MASS>
528.235932739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.10852838950275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,12S,13R,15S,16S,17R,18R)-12,15-dihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.1165879289999987

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.667614486083675

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.09432562021679

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949214210802519

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
133.6416

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,12S,13R,15S,16S,17R,18R)-12,15-dihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    0.4084   -4.5237   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -3.5233   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -2.2159   -3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -1.7027   -4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.4389   -4.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    0.7639   -4.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078    0.9999   -5.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.0155   -4.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    3.0735   -3.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2137    2.9937   -2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171    3.0997   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7278    1.8785   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2281    0.3305    1.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8683   -1.9734    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8260    0.3302    3.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0316    0.6360    4.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0926    2.5780    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    3.4654    1.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1103    4.8119    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3302    3.7531   -4.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.7626    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1929    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.6729    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -2.4985    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.4225    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.6463    4.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9685    0.5366    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1547    5.4245    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.7415    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  2  0
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 33 31  1  0
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 19 20  1  6
 16 17  1  6
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 23 24  1  0
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 11 50  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       0.408  -4.524  -2.507  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.292  -3.523  -3.336  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.102  -2.216  -3.465  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.028  -1.703  -4.414  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.174  -0.439  -4.832  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.407   0.764  -4.327  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.808   1.000  -5.235  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.257   2.015  -4.285  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.126   3.074  -3.196  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.214   2.994  -2.009  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.117   3.100  -2.441  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.333   1.751  -1.311  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.280   1.902  -0.244  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.728   1.879  -0.849  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.793   1.253  -2.247  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.422   2.266  -3.321  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.621   2.998  -3.887  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.151   0.680   0.692  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.228   0.331   1.274  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.212   0.267   0.230  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.579  -1.019  -0.019  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.348  -1.339  -0.912  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.868  -1.973   0.881  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.225  -1.064   1.892  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.007  -0.993   3.089  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.826   0.330   3.631  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.032   0.636   4.521  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.450   0.339   4.483  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.782   1.233   2.381  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.093   2.578   2.577  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.174   3.465   1.335  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.110   4.812   1.833  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.988   3.280   0.360  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.582   3.992  -0.906  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.505   5.216  -0.980  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.821  -2.732  -4.908  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.395  -3.855  -4.246  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.864  -4.973  -4.383  0.00  0.00           O+0
HETATM   39  H   UNK     0       0.847  -5.305  -3.135  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.286  -4.994  -1.804  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.216  -4.066  -1.927  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.654  -1.639  -2.954  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.929  -0.241  -5.591  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.022   0.545  -3.329  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.505   1.192  -6.271  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.477   0.132  -5.235  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.385   1.867  -4.898  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.399   2.393  -5.298  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.131   4.100  -3.562  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.598   2.465  -1.881  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.398   1.328  -0.176  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.150   2.891  -0.893  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.178   0.349  -2.289  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.820   0.912  -2.428  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.172   3.507  -3.089  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.297   2.292  -4.380  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.330   3.753  -4.625  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.881   0.763   1.507  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.459  -0.193   0.097  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.577  -2.673   1.330  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.116  -2.498   0.285  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.770  -1.423   2.179  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.981   1.646   4.939  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.095  -0.080   5.349  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.969   0.537   3.961  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.345   0.152   3.881  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.415  -0.459   5.233  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.583   1.292   5.006  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.827   1.462   2.118  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.955   2.463   2.880  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.579   3.091   3.418  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.150   3.358   0.846  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.155   5.425   1.069  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.898   3.741   0.763  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1                                                  
CONECT    3    2    4   42                                                  
CONECT    4    5   36    3                                                  
CONECT    5    6    4   43                                                  
CONECT    6    8    5    7   44                                             
CONECT    7    6   45   46   47                                             
CONECT    8    6    9   16   48                                             
CONECT    9   10   49   16    8                                             
CONECT   10    9   34   12   11                                             
CONECT   11   10   50                                                       
CONECT   12   13   10                                                       
CONECT   13   14   18   12   33                                             
CONECT   14   13   15   51   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   15   17    9    8                                             
CONECT   17   16   55   56   57                                             
CONECT   18   13   19   58   59                                             
CONECT   19   29   24   18   20                                             
CONECT   20   19   21                                                       
CONECT   21   22   20   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   60   61                                             
CONECT   24   25   19   62   23                                             
CONECT   25   24   26                                                       
CONECT   26   25   29   27   28                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   66   67   68                                             
CONECT   29   19   30   26   69                                             
CONECT   30   31   29   70   71                                             
CONECT   31   30   33   32   72                                             
CONECT   32   31   73                                                       
CONECT   33   31   34   74   13                                             
CONECT   34   35   10   33                                                  
CONECT   35   34                                                            
CONECT   36    4   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
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   -0.2922   -3.5233   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8078    0.9999   -5.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    2.0155   -4.2848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1264    3.0735   -3.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2137    2.9937   -2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171    3.0997   -2.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    1.7505   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.9017   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7278    1.8785   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4222    2.2664   -3.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2122    0.2672    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3482   -1.3390   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.9734    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8260    0.3302    3.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0316    0.6360    4.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.3390    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    1.2329    2.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0926    2.5780    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    3.4654    1.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1103    4.8119    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    3.2802    0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5815    3.9923   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8474   -5.3053   -3.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -4.9939   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6535   -1.6393   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0222    0.5448   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.1918   -6.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.1324   -5.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    1.8671   -4.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    2.3925   -5.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    4.0998   -3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    2.4653   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.3284   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.8906   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.3494   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.9121   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    3.5069   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    2.2921   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    3.7531   -4.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.7626    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1929    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.6729    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -2.4985    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -1.4225    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.6463    4.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.0795    5.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5366    3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.1518    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4594    5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.2917    5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    1.4619    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    2.4626    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.0915    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    3.3581    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    5.4245    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.7415    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 34 35  2  0
  9 10  1  0
  8  6  1  0
 29 19  1  0
  6  5  1  0
  5  4  2  0
  4 36  1  0
 31 30  1  0
 30 29  1  0
 24 25  1  0
 25 26  1  0
 36 37  1  0
 37  2  1  0
  2  3  2  0
  3  4  1  0
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 37 38  2  0
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  2  1  1  0
 33 31  1  0
 21 22  2  0
 13 18  1  0
 24 62  1  1
 18 19  1  0
 26 27  1  1
 10 34  1  0
 31 32  1  0
 34 33  1  0
 33 74  1  1
 19 20  1  6
 16 17  1  6
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  9 49  1  6
 21 23  1  0
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 23 24  1  0
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  9 16  1  0
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  8  9  1  0
  6  7  1  0
 16  8  1  0
  8 48  1  6
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 18 58  1  0
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  6 44  1  1
  5 43  1  0
  3 42  1  0
  1 39  1  0
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  7 45  1  0
  7 46  1  0
  7 47  1  0
 11 50  1  0
M  END

View in JSmol

Synonyms

Value	Source
1,1,7-Trimethyl-3aalpha,9b,11b-trihydroxy-7a,8a-[(1R,2S,3E)-2-methyl-3-[4-methyl-5-oxofuran-2(5H)-ylidene]propylidene]-10-oxo-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,11b-trihydroxy-7a,8a-[(1R,2S,3E)-2-methyl-3-[4-methyl-5-oxofuran-2(5H)-ylidene]propylidene]-10-oxo-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,11beta-trihydroxy-7alpha,8alpha-[(1R,2S,3E)-2-methyl-3-[4-methyl-5-oxofuran-2(5H)-ylidene]propylidene]-10-oxo-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,11β-trihydroxy-7α,8α-[(1R,2S,3E)-2-methyl-3-[4-methyl-5-oxofuran-2(5H)-ylidene]propylidene]-10-oxo-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,11β-trihydroxy-7α,8α-[(1R,2S,3E)-2-methyl-3-[4-methyl-5-oxofuran-2(5H)-ylidene]propylidene]-10-oxo-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

C₂₉H₃₆O₉

Average Mass

528.5980 Da

Monoisotopic Mass

528.23593 Da

IUPAC Name

(1S,3R,7R,10S,12S,13R,15S,16S,17R,18R)-12,15-dihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

Traditional Name

(1S,3R,7R,10S,12S,13R,15S,16S,17R,18R)-12,15-dihydroxy-9,9,18-trimethyl-17-[(2S)-1-[(2E)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H36O9/c1-13(8-15-9-14(2)24(33)35-15)20-22-26(20,5)6-7-27-12-28-17(25(3,4)36-18(28)11-19(31)37-28)10-16(30)21(27)23(32)29(22,34)38-27/h8-9,13,16-18,20-22,30,34H,6-7,10-12H2,1-5H3/b15-8+/t13-,16+,17+,18-,20-,21+,22+,26-,27+,28-,29+/m1/s1

InChI Key

OCMUEUSJYFBTDJ-BARIHFJISA-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	1.76	ALOGPS
logP	2.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.64 m³·mol⁻¹	ChemAxon
Polarizability	54.11 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

28289548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56968670

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 E (NP0041032)

MOL for NP0041032 (pre-schisanartanin E)

3D MOL for NP0041032 (pre-schisanartanin E)

3D SDF for NP0041032 (pre-schisanartanin E)

3D-SDF for NP0041032 (pre-schisanartanin E)

PDB for NP0041032 (pre-schisanartanin E)

3D PDB for NP0041032 (pre-schisanartanin E)

SMILES for NP0041032 (pre-schisanartanin E)

INCHI for NP0041032 (pre-schisanartanin E)

Structure for NP0041032 (pre-schisanartanin E)

3D Structure for NP0041032 (pre-schisanartanin E)