NP-MRD: Showing NP-Card for Taxane 1 (NP0024331)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:44:41 UTC

Updated at

2021-06-29 23:48:35 UTC

NP-MRD ID

NP0024331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxane 1

Provided By

JEOL Database JEOL Logo

Description

Taxane 1 is found in Taxus canadensis. Taxane 1 was first documented in 2002 (Shi, Q. W., et al.). Based on a literature review very few articles have been published on (2S,11R,12S)-2beta,4,4,5-Tetramethyl-3,12-dihydroxy-8alpha-(trans-cinnamoyloxy)-10alpha,11-diacetoxy-3alpha,5alpha-ethano-1,2,3,4,4abeta,5,6,7,8,9,9abeta,10-dodecahydroanthracene-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118443D          

 82 86  0  0  0  0            999 V2000
    4.4200    3.6553   -3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.4138   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    1.5624   -4.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3761   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2729   -2.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4059    1.5935   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.6821   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.6751   -2.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1525   -1.1068   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7034   -1.5233   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -2.6492   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.4770    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006   -1.1152    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.3522    0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7390   -0.1316    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.8717    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    2.3159    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    3.0066   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    4.1715    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    5.0558    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    6.1989    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.9193    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.8109   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    4.0661   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.7311   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3262    2.2357   -1.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0231    0.8401   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -0.1582   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5581   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0905   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.6689    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.1089    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -3.2180    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -3.5685    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -4.6159    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -5.3182    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -4.9719    2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -3.9253    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.0516   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7368   -1.3441   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0259   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.0317   -2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9801    3.6335   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    4.5371   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    3.7044   -4.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0797   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.6232   -3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.4230   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.0151   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.1991    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.5555    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.3713    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.9199    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.6608    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.8472    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.1247    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.3142   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    6.6909    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    6.9279    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    5.8362    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    4.9518   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    3.9248   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    4.3142   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    2.0734    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.7160   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.9391   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.2329   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6575   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.1057    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -1.6457    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.0322    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -4.8801    4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -6.1326    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.5155    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -3.6739    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.6091   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.3296    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -2.1668   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.8233   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.9170    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    2.0748   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.3856   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  1  0  0  0  0
  9 49  1  6  0  0  0
 25 23  1  0  0  0  0
 23 24  1  6  0  0  0
 42  9  1  0  0  0  0
 18 57  1  6  0  0  0
 38 33  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  1  0  0  0
 33 34  2  0  0  0  0
 39 40  1  1  0  0  0
 42  5  1  0  0  0  0
 42 82  1  6  0  0  0
  9  8  1  0  0  0  0
 12 50  1  6  0  0  0
  8  7  1  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 14 12  1  0  0  0  0
  5  4  1  0  0  0  0
 35 36  2  0  0  0  0
 16 55  1  1  0  0  0
 28 29  1  0  0  0  0
 36 37  1  0  0  0  0
 29 30  2  0  0  0  0
 34 35  1  0  0  0  0
 29 31  1  0  0  0  0
 14 39  1  0  0  0  0
 12 10  1  0  0  0  0
 31 32  2  0  0  0  0
 10  9  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 42 39  1  0  0  0  0
 32 70  1  0  0  0  0
 37 38  2  0  0  0  0
  4  2  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  2  0  0  0  0
  6 23  1  0  0  0  0
  2  1  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
  7 27  1  0  0  0  0
 20 22  2  0  0  0  0
 23 18  1  0  0  0  0
 20 21  1  0  0  0  0
 16 18  1  0  0  0  0
 39 41  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 27 68  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
  5 46  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 17 56  1  0  0  0  0
 15 54  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    4.4200    3.6553   -3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.4138   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    1.5624   -4.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3761   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2729   -2.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4059    1.5935   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.6821   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.6751   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.1068   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7034   -1.5233   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -2.6492   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.4770    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006   -1.1152    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.3522    0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7390   -0.1316    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.8717    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    2.3159    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    3.0066   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    4.1715    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    5.0558    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    6.1989    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.9193    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.8109   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    4.0661   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.7311   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.2357   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.8401   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -0.1582   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5581   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0905   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.6689    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.1089    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -3.2180    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -3.5685    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -4.6159    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -5.3182    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -4.9719    2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -3.9253    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.0516   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7368   -1.3441   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0259   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.0317   -2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9801    3.6335   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    4.5371   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    3.7044   -4.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0797   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.6232   -3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.4230   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.0151   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.1991    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.5555    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.3713    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.9199    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.6608    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.8472    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.1247    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.3142   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    6.6909    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    6.9279    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    5.8362    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    4.9518   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    3.9248   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    4.3142   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    2.0734    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.7160   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.9391   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.2329   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6575   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.1057    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -1.6457    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.0322    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -4.8801    4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -6.1326    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.5155    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -3.6739    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.6091   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.3296    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -2.1668   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.8233   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.9170    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    2.0748   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.3856   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 12 13  1  0
 26 25  1  0
  9 49  1  6
 25 23  1  0
 23 24  1  6
 42  9  1  0
 18 57  1  6
 38 33  1  0
 16 17  1  0
  6  7  2  0
 14 15  1  1
 33 34  2  0
 39 40  1  1
 42  5  1  0
 42 82  1  6
  9  8  1  0
 12 50  1  6
  8  7  1  0
 27 28  1  0
  6  5  1  0
 18 19  1  0
 14 12  1  0
  5  4  1  0
 35 36  2  0
 16 55  1  1
 28 29  1  0
 36 37  1  0
 29 30  2  0
 34 35  1  0
 29 31  1  0
 14 39  1  0
 12 10  1  0
 31 32  2  0
 10  9  1  0
 31 69  1  0
 32 33  1  0
 42 39  1  0
 32 70  1  0
 37 38  2  0
  4  2  1  0
 10 11  2  0
  2  3  2  0
  6 23  1  0
  2  1  1  0
 14 16  1  0
 19 20  1  0
  7 27  1  0
 20 22  2  0
 23 18  1  0
 20 21  1  0
 16 18  1  0
 39 41  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 27 68  1  6
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
  5 46  1  6
 13 51  1  0
 13 52  1  0
 13 53  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 17 56  1  0
 15 54  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
  8 47  1  0
  8 48  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
M  END


  Mrv1652306192118443D          

 82 86  0  0  0  0            999 V2000
    4.4200    3.6553   -3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.4138   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    1.5624   -4.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3761   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2729   -2.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4059    1.5935   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.6821   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.6751   -2.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1525   -1.1068   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7034   -1.5233   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -2.6492   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.4770    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006   -1.1152    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.3522    0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7390   -0.1316    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.8717    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    2.3159    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    3.0066   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    4.1715    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    5.0558    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    6.1989    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.9193    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.8109   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    4.0661   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.7311   -0.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3262    2.2357   -1.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0231    0.8401   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -0.1582   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5581   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0905   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.6689    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.1089    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -3.2180    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -3.5685    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -4.6159    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -5.3182    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -4.9719    2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -3.9253    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.0516   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7368   -1.3441   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0259   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.0317   -2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9801    3.6335   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    4.5371   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    3.7044   -4.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0797   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.6232   -3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.4230   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.0151   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.1991    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.5555    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.3713    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.9199    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.6608    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.8472    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.1247    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.3142   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    6.6909    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    6.9279    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    5.8362    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    4.9518   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    3.9248   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    4.3142   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    2.0734    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.7160   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.9391   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.2329   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6575   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.1057    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -1.6457    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.0322    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -4.8801    4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -6.1326    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.5155    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -3.6739    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.6091   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.3296    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -2.1668   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.8233   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.9170    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    2.0748   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.3856   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 25  1  0  0  0  0
  9 49  1  6  0  0  0
 25 23  1  0  0  0  0
 23 24  1  6  0  0  0
 42  9  1  0  0  0  0
 18 57  1  6  0  0  0
 38 33  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  1  0  0  0
 33 34  2  0  0  0  0
 39 40  1  1  0  0  0
 42  5  1  0  0  0  0
 42 82  1  6  0  0  0
  9  8  1  0  0  0  0
 12 50  1  6  0  0  0
  8  7  1  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 14 12  1  0  0  0  0
  5  4  1  0  0  0  0
 35 36  2  0  0  0  0
 16 55  1  1  0  0  0
 28 29  1  0  0  0  0
 36 37  1  0  0  0  0
 29 30  2  0  0  0  0
 34 35  1  0  0  0  0
 29 31  1  0  0  0  0
 14 39  1  0  0  0  0
 12 10  1  0  0  0  0
 31 32  2  0  0  0  0
 10  9  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 42 39  1  0  0  0  0
 32 70  1  0  0  0  0
 37 38  2  0  0  0  0
  4  2  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  2  0  0  0  0
  6 23  1  0  0  0  0
  2  1  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
  7 27  1  0  0  0  0
 20 22  2  0  0  0  0
 23 18  1  0  0  0  0
 20 21  1  0  0  0  0
 16 18  1  0  0  0  0
 39 41  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 27 68  1  6  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
  5 46  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 17 56  1  0  0  0  0
 15 54  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])[C@]4([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O9/c1-17-27(37)22-16-21-23(42-24(36)13-12-20-10-8-7-9-11-20)14-15-32(6)26(21)28(40-18(2)34)25(22)31(4,5)33(17,39)29(38)30(32)41-19(3)35/h7-13,17,22-23,25,28-30,38-39H,14-16H2,1-6H3/b13-12+/t17-,22+,23+,25+,28+,29+,30+,32-,33+/m1/s1

> <INCHI_KEY>
WMFVDRUGSAURFX-ZSKQQUKFSA-N

> <FORMULA>
C33H40O9

> <MOLECULAR_WEIGHT>
580.674

> <EXACT_MASS>
580.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.48345777391414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,7S,10R,12S,13R,15S,16R)-12,16-bis(acetyloxy)-1,15-dihydroxy-2,10,14,14-tetramethyl-3-oxotetracyclo[8.4.2.0^{4,13}.0^{6,11}]hexadec-6(11)-en-7-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.3694163609999985

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.077455598865402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.706031974757039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6459850131734113

> <JCHEM_POLAR_SURFACE_AREA>
136.43000000000004

> <JCHEM_REFRACTIVITY>
151.98680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,7S,10R,12S,13R,15S,16R)-12,16-bis(acetyloxy)-1,15-dihydroxy-2,10,14,14-tetramethyl-3-oxotetracyclo[8.4.2.0^{4,13}.0^{6,11}]hexadec-6(11)-en-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    4.4200    3.6553   -3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.4138   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    1.5624   -4.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3761   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2729   -2.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4059    1.5935   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.6821   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.6751   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.1068   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7034   -1.5233   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -2.6492   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.4770    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006   -1.1152    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.3522    0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7390   -0.1316    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.8717    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    2.3159    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    3.0066   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    4.1715    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    5.0558    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    6.1989    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.9193    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.8109   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    4.0661   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.7311   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.2357   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.8401   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -0.1582   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5581   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0905   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.6689    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.1089    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -3.2180    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -3.5685    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -4.6159    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -5.3182    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -4.9719    2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -3.9253    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.0516   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7368   -1.3441   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0259   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.0317   -2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9801    3.6335   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    4.5371   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    3.7044   -4.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0797   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.6232   -3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.4230   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.0151   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.1991    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.5555    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.3713    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.9199    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.6608    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.8472    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.1247    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.3142   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    6.6909    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    6.9279    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    5.8362    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    4.9518   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    3.9248   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    4.3142   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    2.0734    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.7160   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.9391   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.2329   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6575   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.1057    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -1.6457    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.0322    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -4.8801    4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -6.1326    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.5155    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -3.6739    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.6091   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.3296    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -2.1668   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.8233   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.9170    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    2.0748   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.3856   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 12 13  1  0
 26 25  1  0
  9 49  1  6
 25 23  1  0
 23 24  1  6
 42  9  1  0
 18 57  1  6
 38 33  1  0
 16 17  1  0
  6  7  2  0
 14 15  1  1
 33 34  2  0
 39 40  1  1
 42  5  1  0
 42 82  1  6
  9  8  1  0
 12 50  1  6
  8  7  1  0
 27 28  1  0
  6  5  1  0
 18 19  1  0
 14 12  1  0
  5  4  1  0
 35 36  2  0
 16 55  1  1
 28 29  1  0
 36 37  1  0
 29 30  2  0
 34 35  1  0
 29 31  1  0
 14 39  1  0
 12 10  1  0
 31 32  2  0
 10  9  1  0
 31 69  1  0
 32 33  1  0
 42 39  1  0
 32 70  1  0
 37 38  2  0
  4  2  1  0
 10 11  2  0
  2  3  2  0
  6 23  1  0
  2  1  1  0
 14 16  1  0
 19 20  1  0
  7 27  1  0
 20 22  2  0
 23 18  1  0
 20 21  1  0
 16 18  1  0
 39 41  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 27 68  1  6
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
  5 46  1  6
 13 51  1  0
 13 52  1  0
 13 53  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 17 56  1  0
 15 54  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
  8 47  1  0
  8 48  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 41 79  1  0
 41 80  1  0
 41 81  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       4.420   3.655  -3.531  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.591   2.414  -3.658  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.746   1.562  -4.520  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.656   2.376  -2.667  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.758   1.273  -2.694  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.406   1.593  -2.081  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.566   0.682  -2.328  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.121  -0.675  -2.846  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.153  -1.107  -2.071  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.703  -1.523  -0.671  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.226  -2.649  -0.500  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.717  -0.477   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.301  -1.115   1.776  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.034   0.352   0.513  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.739  -0.132   1.701  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.700   1.872   0.884  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.857   2.316   1.673  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.319   3.007  -0.132  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.903   4.172   0.671  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.862   5.056   1.052  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.253   6.199   1.801  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.057   4.919   0.828  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.182   2.811  -1.201  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.141   4.066  -2.120  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.206   2.731  -0.482  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.326   2.236  -1.401  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.023   0.840  -1.955  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.298  -0.158  -0.959  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.589  -0.558  -0.869  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.538  -0.091  -1.475  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.651  -1.669   0.101  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.840  -2.109   0.539  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.023  -3.218   1.488  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.061  -3.568   2.446  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.295  -4.616   3.342  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.497  -5.318   3.299  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.468  -4.972   2.363  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.234  -3.925   1.466  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.032   0.052  -0.678  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.737  -1.344  -0.468  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.235   1.026  -0.685  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.294  -0.032  -2.064  0.00  0.00           C+0
HETATM   43  H   UNK     0       4.980   3.634  -2.593  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.776   4.537  -3.573  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.129   3.704  -4.362  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.551   1.080  -3.758  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.069  -0.623  -3.925  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.911  -1.423  -2.707  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.554  -2.015  -2.541  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.098   0.199   0.198  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.699  -1.556   1.701  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.267  -0.371   2.579  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.984  -1.920   2.070  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.178   0.661   2.084  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.905   1.847   1.641  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.239   3.125   1.272  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.226   3.314  -0.652  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.501   6.691   1.180  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.031   6.928   2.044  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.808   5.836   2.731  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.206   4.952  -1.576  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.529   3.925  -2.975  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.127   4.314  -2.524  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.153   2.073   0.393  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.492   3.716  -0.091  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.460   2.939  -2.231  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.265   2.233  -0.835  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.631   0.658  -2.850  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.708  -2.106   0.406  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.755  -1.646   0.172  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.118  -3.032   2.517  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.537  -4.880   4.075  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.677  -6.133   3.995  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.408  -5.516   2.328  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.007  -3.674   0.743  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.342  -1.609  -1.343  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.421  -1.330   0.389  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.041  -2.167  -0.295  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.897   0.823  -1.534  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.839   0.917   0.224  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.953   2.075  -0.731  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.051  -0.386  -2.781  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   42    6    4   46                                             
CONECT    6    7    5   23                                                  
CONECT    7    6    8   27                                                  
CONECT    8    9    7   47   48                                             
CONECT    9   49   42    8   10                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   50   14   10                                             
CONECT   13   12   51   52   53                                             
CONECT   14   15   12   39   16                                             
CONECT   15   14   54                                                       
CONECT   16   17   55   14   18                                             
CONECT   17   16   56                                                       
CONECT   18   57   19   23   16                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   58   59   60                                             
CONECT   22   20                                                            
CONECT   23   25   24    6   18                                             
CONECT   24   23   61   62   63                                             
CONECT   25   26   23   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27   26   28    7   68                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   69                                                  
CONECT   32   31   33   70                                                  
CONECT   33   38   34   32                                                  
CONECT   34   33   35   71                                                  
CONECT   35   36   34   72                                                  
CONECT   36   35   37   73                                                  
CONECT   37   36   38   74                                                  
CONECT   38   33   37   75                                                  
CONECT   39   40   14   42   41                                             
CONECT   40   39   76   77   78                                             
CONECT   41   39   79   80   81                                             
CONECT   42    9    5   82   39                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    4.4200    3.6553   -3.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.4138   -3.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    1.5624   -4.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.3761   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.2729   -2.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4059    1.5935   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.6821   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -0.6751   -2.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -1.1068   -2.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7034   -1.5233   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -2.6492   -0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.4770    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006   -1.1152    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.3522    0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7390   -0.1316    1.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.8717    0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8565    2.3159    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    3.0066   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    4.1715    0.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    5.0558    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    6.1989    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    4.9193    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.8109   -1.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    4.0661   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.7311   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.2357   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.8401   -1.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -0.1582   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.5581   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.0905   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.6689    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.1089    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -3.2180    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609   -3.5685    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -4.6159    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -5.3182    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -4.9719    2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336   -3.9253    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.0516   -0.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7368   -1.3441   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0259   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.0317   -2.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9801    3.6335   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    4.5371   -3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287    3.7044   -4.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0797   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.6232   -3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.4230   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.0151   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.1991    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.5555    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.3713    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.9199    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    0.6608    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.8472    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.1247    1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    3.3142   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    6.6909    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    6.9279    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    5.8362    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    4.9518   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    3.9248   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    4.3142   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    2.0734    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    3.7160   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.9391   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    2.2329   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6575   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -2.1057    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -1.6457    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.0322    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -4.8801    4.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -6.1326    3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -5.5155    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -3.6739    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.6091   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.3296    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -2.1668   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.8233   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.9170    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    2.0748   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.3856   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 12 13  1  0
 26 25  1  0
  9 49  1  6
 25 23  1  0
 23 24  1  6
 42  9  1  0
 18 57  1  6
 38 33  1  0
 16 17  1  0
  6  7  2  0
 14 15  1  1
 33 34  2  0
 39 40  1  1
 42  5  1  0
 42 82  1  6
  9  8  1  0
 12 50  1  6
  8  7  1  0
 27 28  1  0
  6  5  1  0
 18 19  1  0
 14 12  1  0
  5  4  1  0
 35 36  2  0
 16 55  1  1
 28 29  1  0
 36 37  1  0
 29 30  2  0
 34 35  1  0
 29 31  1  0
 14 39  1  0
 12 10  1  0
 31 32  2  0
 10  9  1  0
 31 69  1  0
 32 33  1  0
 42 39  1  0
 32 70  1  0
 37 38  2  0
  4  2  1  0
 10 11  2  0
  2  3  2  0
  6 23  1  0
  2  1  1  0
 14 16  1  0
 19 20  1  0
  7 27  1  0
 20 22  2  0
 23 18  1  0
 20 21  1  0
 16 18  1  0
 39 41  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 27 68  1  6
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
  5 46  1  6
 13 51  1  0
 13 52  1  0
 13 53  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 17 56  1  0
 15 54  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
  8 47  1  0
  8 48  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,11R,12S)-2b,4,4,5-Tetramethyl-3,12-dihydroxy-8a-(trans-cinnamoyloxy)-10a,11-diacetoxy-3a,5a-ethano-1,2,3,4,4abeta,5,6,7,8,9,9abeta,10-dodecahydroanthracene-1-one	Generator
(2S,11R,12S)-2Β,4,4,5-tetramethyl-3,12-dihydroxy-8α-(trans-cinnamoyloxy)-10α,11-diacetoxy-3α,5α-ethano-1,2,3,4,4abeta,5,6,7,8,9,9abeta,10-dodecahydroanthracene-1-one	Generator
(1R,2S,4S,7S,10R,12S,13R,15S,16R)-12,16-Bis(acetyloxy)-1,15-dihydroxy-2,10,14,14-tetramethyl-3-oxotetracyclo[8.4.2.0,.0,]hexadec-6(11)-en-7-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₃H₄₀O₉

Average Mass

580.6740 Da

Monoisotopic Mass

580.26723 Da

IUPAC Name

(1R,2S,4S,7S,10R,12S,13R,15S,16R)-12,16-bis(acetyloxy)-1,15-dihydroxy-2,10,14,14-tetramethyl-3-oxotetracyclo[8.4.2.0^{4,13}.0^{6,11}]hexadec-6(11)-en-7-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2S,4S,7S,10R,12S,13R,15S,16R)-12,16-bis(acetyloxy)-1,15-dihydroxy-2,10,14,14-tetramethyl-3-oxotetracyclo[8.4.2.0^{4,13}.0^{6,11}]hexadec-6(11)-en-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@]2(C3=C(C([H])([H])[C@]4([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H40O9/c1-17-27(37)22-16-21-23(42-24(36)13-12-20-10-8-7-9-11-20)14-15-32(6)26(21)28(40-18(2)34)25(22)31(4,5)33(17,39)29(38)30(32)41-19(3)35/h7-13,17,22-23,25,28-30,38-39H,14-16H2,1-6H3/b13-12+/t17-,22+,23+,25+,28+,29+,30+,32-,33+/m1/s1

InChI Key

WMFVDRUGSAURFX-ZSKQQUKFSA-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 canadensis	JEOL database	Shi, Q. W., et al, Tetrahedron Lett. 43, 6869 (2002)

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	2.63	ALOGPS
logP	3.37	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.99 m³·mol⁻¹	ChemAxon
Polarizability	61.48 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12011154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi, Q. W., et al. (2002). Shi, Q. W., et al, Tetrahedron Lett. 43, 6869 (2002). Tetrahedron Lett.

Showing NP-Card for Taxane 1 (NP0024331)

MOL for NP0024331 (Taxane 1)

3D MOL for NP0024331 (Taxane 1)

3D SDF for NP0024331 (Taxane 1)

3D-SDF for NP0024331 (Taxane 1)

PDB for NP0024331 (Taxane 1)

3D PDB for NP0024331 (Taxane 1)

SMILES for NP0024331 (Taxane 1)

INCHI for NP0024331 (Taxane 1)

Structure for NP0024331 (Taxane 1)

3D Structure for NP0024331 (Taxane 1)