NP-MRD: Showing NP-Card for 3,11-cyclotaxane (NP0027568)

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Record Information

Version

2.0

Created at

2021-06-19 19:41:36 UTC

Updated at

2021-06-29 23:53:45 UTC

NP-MRD ID

NP0027568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,11-cyclotaxane

Provided By

JEOL Database JEOL Logo

Description

3,11-cyclotaxane is found in Taxus baccata, Taxus canadensis and Taxus cuspidata. 3,11-cyclotaxane was first documented in 2004 (Petzke, T. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121413D          

 77 81  0  0  0  0            999 V2000
   -1.7468    2.0641    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.8143    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    2.4509    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5178    1.6330    2.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.2586    4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    3.4306    4.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3351    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.1183    5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.8083    6.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.7168    6.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.6378    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.6686    8.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.7832    8.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.8613    7.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.6638    1.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304    2.8979   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4966    1.6424   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    2.2034   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4955   -0.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389    1.0137   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.5401    0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5756   -1.8560   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.0620    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.4932    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.1964    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -0.5916   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2444   -1.0560    1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3344   -2.2616    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.1762    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.3928    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.0524   -0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3795   -0.7625   -1.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105   -1.1453   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.7197   -1.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0449    1.5968   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.9766   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4954   -1.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8142   -1.5092   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -3.0122   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.6453    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.6996    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    3.4412    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    1.7445    6.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.2372    4.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.7124    5.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -3.3304    7.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -3.3853    9.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.8123    9.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.1974    7.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.5456    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.8420    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    3.7390   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    3.2403   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.4378   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    2.7354   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    2.9164   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.0198   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.3186   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.2281    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -4.1440    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -3.6523    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -3.7323   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.2674    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.0043    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -3.1444    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -2.5639    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -2.0055   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.3026   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -0.4632   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.8250   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.5083   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.0021   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.0734   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.5318   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.2506   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -3.5156   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -3.4972   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
 27 28  1  0  0  0  0
 26 21  1  0  0  0  0
 21 22  1  0  0  0  0
 29 31  1  0  0  0  0
 17 18  1  6  0  0  0
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  2  1  2  3  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  1  0  0  0  0
 32 37  1  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 17 36  1  0  0  0  0
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 14  9  1  0  0  0  0
  9 10  2  0  0  0  0
 26 37  1  6  0  0  0
 10 11  1  0  0  0  0
 27 29  1  0  0  0  0
 11 12  2  0  0  0  0
 21 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 19 17  1  0  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 23 24  1  0  0  0  0
 36  2  1  1  0  0  0
 23 25  2  0  0  0  0
  2  3  1  0  0  0  0
 37 38  1  6  0  0  0
 26 36  1  0  0  0  0
  3 15  1  0  0  0  0
 37 39  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  2  0  0  0  0
 27 63  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 21 59  1  1  0  0  0
 19 57  1  6  0  0  0
 34 70  1  6  0  0  0
 35 71  1  0  0  0  0
 20 58  1  0  0  0  0
  3 42  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 33 69  1  0  0  0  0
 28 64  1  0  0  0  0
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 28 66  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
 14 49  1  0  0  0  0
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 38 72  1  0  0  0  0
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 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7468    2.0641    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.8143    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    2.4509    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5178    1.6330    2.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.2586    4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    3.4306    4.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3351    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.1183    5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.8083    6.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.7168    6.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.6378    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.6686    8.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.7832    8.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.8613    7.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.6638    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    2.8979   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    1.6424   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    2.2034   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4955   -0.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389    1.0137   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.5401    0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5756   -1.8560   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.0620    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.4932    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.1964    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8142   -1.5092   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -3.0122   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4948   -3.1444    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -2.5639    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -2.0055   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.3026   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -0.4632   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.8250   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.5083   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.0021   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.0734   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.5318   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.2506   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -3.5156   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -3.4972   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0
 32 33  1  6
 34 32  1  0
 27 28  1  0
 26 21  1  0
 21 22  1  0
 29 31  1  0
 17 18  1  6
 29 30  2  0
  2  1  2  3
 31 32  1  0
  3  4  1  0
 34 35  1  0
  4  5  1  0
 32 37  1  0
  5  7  1  0
 19 20  1  0
  7  8  2  0
  8  9  1  0
 17 36  1  0
 26 27  1  0
 14  9  1  0
  9 10  2  0
 26 37  1  6
 10 11  1  0
 27 29  1  0
 11 12  2  0
 21 19  1  0
 12 13  1  0
 13 14  2  0
 19 17  1  0
 22 23  1  0
 17 16  1  0
 23 24  1  0
 36  2  1  1
 23 25  2  0
  2  3  1  0
 37 38  1  6
 26 36  1  0
  3 15  1  0
 37 39  1  0
 15 16  1  0
  5  6  2  0
 27 63  1  1
 31 67  1  0
 31 68  1  0
 21 59  1  1
 19 57  1  6
 34 70  1  6
 35 71  1  0
 20 58  1  0
  3 42  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 33 69  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
  1 40  1  0
  1 41  1  0
  7 43  1  0
  8 44  1  0
 14 49  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END


  Mrv1652306192121413D          

 77 81  0  0  0  0            999 V2000
   -1.7468    2.0641    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.8143    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    2.4509    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5178    1.6330    2.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.2586    4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    3.4306    4.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3351    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.1183    5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.8083    6.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.7168    6.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.6378    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.6686    8.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.7832    8.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.8613    7.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.6638    1.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9304    2.8979   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4966    1.6424   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    2.2034   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4955   -0.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389    1.0137   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.5401    0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5756   -1.8560   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.0620    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.4932    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.1964    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -0.5916   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2444   -1.0560    1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3344   -2.2616    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.1762    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.3928    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.0524   -0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3795   -0.7625   -1.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105   -1.1453   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.7197   -1.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0449    1.5968   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.9766   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4954   -1.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8142   -1.5092   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -3.0122   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.6453    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.6996    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    3.4412    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    1.7445    6.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.2372    4.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.7124    5.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -3.3304    7.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -3.3853    9.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.8123    9.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.1974    7.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.5456    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.8420    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    3.7390   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    3.2403   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.4378   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    2.7354   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    2.9164   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.0198   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.3186   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.2281    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -4.1440    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -3.6523    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -3.7323   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.2674    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.0043    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -3.1444    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -2.5639    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -2.0055   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.3026   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -0.4632   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.8250   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.5083   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.0021   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.0734   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.5318   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.2506   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -3.5156   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -3.4972   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
 27 28  1  0  0  0  0
 26 21  1  0  0  0  0
 21 22  1  0  0  0  0
 29 31  1  0  0  0  0
 17 18  1  6  0  0  0
 29 30  2  0  0  0  0
  2  1  2  3  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  1  0  0  0  0
 32 37  1  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 17 36  1  0  0  0  0
 26 27  1  0  0  0  0
 14  9  1  0  0  0  0
  9 10  2  0  0  0  0
 26 37  1  6  0  0  0
 10 11  1  0  0  0  0
 27 29  1  0  0  0  0
 11 12  2  0  0  0  0
 21 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 19 17  1  0  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 23 24  1  0  0  0  0
 36  2  1  1  0  0  0
 23 25  2  0  0  0  0
  2  3  1  0  0  0  0
 37 38  1  6  0  0  0
 26 36  1  0  0  0  0
  3 15  1  0  0  0  0
 37 39  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  2  0  0  0  0
 27 63  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 21 59  1  1  0  0  0
 19 57  1  6  0  0  0
 34 70  1  6  0  0  0
 35 71  1  0  0  0  0
 20 58  1  0  0  0  0
  3 42  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 33 69  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
 14 49  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23[C@@]([H])(C(=O)C([H])([H])[C@@](O[H])([C@@]([H])(O[H])[C@@]22C(=C([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)24(35)25(38-19(3)32)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30-,31-/m1/s1

> <INCHI_KEY>
XUOMQASZGNRVGJ-VJRXAMHISA-N

> <FORMULA>
C31H38O8

> <MOLECULAR_WEIGHT>
538.637

> <EXACT_MASS>
538.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44277510551808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,7S,9R,10S,11S,14S)-2-(acetyloxy)-3,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.720375472333331

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.68986324137557

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.920903506608692

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3739472189795396

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
141.72710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,7S,9R,10S,11S,14S)-2-(acetyloxy)-3,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7468    2.0641    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.8143    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    2.4509    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5178    1.6330    2.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.2586    4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    3.4306    4.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3351    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.1183    5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.8083    6.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.7168    6.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.6378    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.6686    8.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.7832    8.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.8613    7.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.6638    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    2.8979   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    1.6424   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    2.2034   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4955   -0.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389    1.0137   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.5401    0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5756   -1.8560   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.0620    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.4932    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.1964    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -0.5916   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2444   -1.0560    1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3344   -2.2616    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.1762    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.3928    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.0524   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.7625   -1.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105   -1.1453   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.7197   -1.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0449    1.5968   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.9766   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0328   -1.4954   -1.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8142   -1.5092   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -3.0122   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    2.6453    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0992    3.4412    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    1.7445    6.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.2372    4.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -1.7124    5.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -3.3304    7.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -3.3853    9.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.8123    9.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.1974    7.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    3.5456    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.8420    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    3.7390   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    3.2403   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    1.4378   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    2.7354   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    2.9164   -2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.0198   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.3186   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.2281    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -4.1440    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -3.6523    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -3.7323   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.2674    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -2.0043    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -3.1444    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -2.5639    2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -2.0055   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.3026   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -0.4632   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.8250   -2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.5083   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -2.0021   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.0734   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.5318   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -3.2506   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -3.5156   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -3.4972   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0
 32 33  1  6
 34 32  1  0
 27 28  1  0
 26 21  1  0
 21 22  1  0
 29 31  1  0
 17 18  1  6
 29 30  2  0
  2  1  2  3
 31 32  1  0
  3  4  1  0
 34 35  1  0
  4  5  1  0
 32 37  1  0
  5  7  1  0
 19 20  1  0
  7  8  2  0
  8  9  1  0
 17 36  1  0
 26 27  1  0
 14  9  1  0
  9 10  2  0
 26 37  1  6
 10 11  1  0
 27 29  1  0
 11 12  2  0
 21 19  1  0
 12 13  1  0
 13 14  2  0
 19 17  1  0
 22 23  1  0
 17 16  1  0
 23 24  1  0
 36  2  1  1
 23 25  2  0
  2  3  1  0
 37 38  1  6
 26 36  1  0
  3 15  1  0
 37 39  1  0
 15 16  1  0
  5  6  2  0
 27 63  1  1
 31 67  1  0
 31 68  1  0
 21 59  1  1
 19 57  1  6
 34 70  1  6
 35 71  1  0
 20 58  1  0
  3 42  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 33 69  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
  1 40  1  0
  1 41  1  0
  7 43  1  0
  8 44  1  0
 14 49  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.747   2.064   1.037  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.444   1.814   0.781  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.511   2.451   1.810  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.518   1.633   2.991  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.810   2.259   4.154  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.128   3.431   4.285  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.722   1.335   5.305  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.158   0.118   5.246  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.040  -0.808   6.381  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.028  -1.717   6.393  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.170  -2.638   7.434  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.239  -2.669   8.469  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.836  -1.783   8.461  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.979  -0.861   7.420  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.931   2.664   1.330  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.930   2.898  -0.157  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.497   1.642  -0.978  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.483   2.203  -2.425  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.558   0.496  -0.886  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.839   1.014  -0.536  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.027  -0.540   0.128  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.576  -1.856  -0.077  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.863  -2.062   0.302  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.245  -3.493   0.087  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.608  -1.196   0.737  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.502  -0.592  -0.080  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.244  -1.056   1.220  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.334  -2.262   1.976  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.759  -1.176   1.025  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.493  -1.393   1.994  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.366  -1.052  -0.363  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.379  -0.763  -1.503  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.010  -1.145  -2.726  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.934   0.720  -1.608  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.045   1.597  -1.716  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.111   0.977  -0.444  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.033  -1.495  -1.304  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.814  -1.509  -2.604  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.244  -3.012  -1.048  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.047   2.645   1.908  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.583   1.700   0.457  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.099   3.441   2.059  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.121   1.744   6.226  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.286  -0.237   4.319  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.767  -1.712   5.592  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.008  -3.330   7.433  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.349  -3.385   9.278  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.569  -1.812   9.263  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.839  -0.197   7.430  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.350   3.546   1.832  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.590   1.842   1.623  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.259   3.739  -0.384  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.928   3.240  -0.462  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.404   1.438  -3.197  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.417   2.735  -2.647  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.663   2.916  -2.564  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.716   0.020  -1.855  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.352   0.319  -0.071  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.264  -0.228   1.151  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.576  -4.144   0.657  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.268  -3.652   0.441  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.199  -3.732  -0.978  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.150  -0.267   1.959  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.298  -2.004   2.428  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.495  -3.144   1.360  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.326  -2.564   2.796  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.874  -2.006  -0.564  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.163  -0.303  -0.338  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.688  -0.463  -2.907  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.470   0.825  -2.586  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.699   2.508  -1.696  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.780  -2.002  -2.452  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.307  -2.073  -3.397  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.005  -0.532  -3.029  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.930  -3.251  -0.234  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.708  -3.516  -0.846  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.677  -3.497  -1.932  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1   36    3                                                  
CONECT    3    4    2   15   42                                             
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   43                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   14   10                                                  
CONECT   10    9   11   45                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14    9   13   49                                                  
CONECT   15    3   16   50   51                                             
CONECT   16   17   15   52   53                                             
CONECT   17   18   36   19   16                                             
CONECT   18   17   54   55   56                                             
CONECT   19   20   21   17   57                                             
CONECT   20   19   58                                                       
CONECT   21   26   22   19   59                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   60   61   62                                             
CONECT   25   23                                                            
CONECT   26   21   27   37   36                                             
CONECT   27   28   26   29   63                                             
CONECT   28   27   64   65   66                                             
CONECT   29   31   30   27                                                  
CONECT   30   29                                                            
CONECT   31   29   32   67   68                                             
CONECT   32   33   34   31   37                                             
CONECT   33   32   69                                                       
CONECT   34   36   32   35   70                                             
CONECT   35   34   71                                                       
CONECT   36   34   17    2   26                                             
CONECT   37   32   26   38   39                                             
CONECT   38   37   72   73   74                                             
CONECT   39   37   75   76   77                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7468    2.0641    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.8143    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    2.4509    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5178    1.6330    2.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.2586    4.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    3.4306    4.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.3351    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.1183    5.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.8083    6.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.7168    6.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -2.6378    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -2.6686    8.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -1.7832    8.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.8613    7.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.6638    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    2.8979   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    1.6424   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    2.2034   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    0.4955   -0.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389    1.0137   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.5401    0.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5756   -1.8560   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -2.0620    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -3.4932    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -1.1964    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -0.5916   -0.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2444   -1.0560    1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3344   -2.2616    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.1762    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.3928    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.0524   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -0.7625   -1.5027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0105   -1.1453   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 77  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₈

Average Mass

538.6370 Da

Monoisotopic Mass

538.25667 Da

IUPAC Name

(1S,2R,3R,4R,7S,9R,10S,11S,14S)-2-(acetyloxy)-3,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1S,2R,3R,4R,7S,9R,10S,11S,14S)-2-(acetyloxy)-3,10,11-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23[C@@]([H])(C(=O)C([H])([H])[C@@](O[H])([C@@]([H])(O[H])[C@@]22C(=C([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)24(35)25(38-19(3)32)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30-,31-/m1/s1

InChI Key

XUOMQASZGNRVGJ-VJRXAMHISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Taxus baccata	LOTUS Database	35616633
Taxus canadensis	JEOL database	Petzke, T. L., et al,J. Nat. Prod. 67, 1864 (2004)
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.72	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.73 m³·mol⁻¹	ChemAxon
Polarizability	56.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Petzke, T. L., et al. (2004). Petzke, T. L., et al,J. Nat. Prod. 67, 1864 (2004). J. Nat. Prod..

Showing NP-Card for 3,11-cyclotaxane (NP0027568)

MOL for NP0027568 (3,11-cyclotaxane)

3D MOL for NP0027568 (3,11-cyclotaxane)

3D SDF for NP0027568 (3,11-cyclotaxane)

3D-SDF for NP0027568 (3,11-cyclotaxane)

PDB for NP0027568 (3,11-cyclotaxane)

3D PDB for NP0027568 (3,11-cyclotaxane)

SMILES for NP0027568 (3,11-cyclotaxane)

INCHI for NP0027568 (3,11-cyclotaxane)

Structure for NP0027568 (3,11-cyclotaxane)

3D Structure for NP0027568 (3,11-cyclotaxane)