NP-MRD: Showing NP-Card for 12-O-(4Z)-deca-4-enoylphorbol-13-acetate (NP0035677)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:03:22 UTC

Updated at

2021-06-30 00:06:49 UTC

NP-MRD ID

NP0035677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-(4Z)-deca-4-enoylphorbol-13-acetate

Provided By

JEOL Database JEOL Logo

Description

Rel-12-O-(4Z)-Deca-4-enoylphorbol-13-acetate belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. 12-O-(4Z)-deca-4-enoylphorbol-13-acetate is found in Pimelea elongata. 12-O-(4Z)-deca-4-enoylphorbol-13-acetate was first documented in 2010 (Hayes, P. Y., et al.). Based on a literature review very few articles have been published on rel-12-O-(4Z)-Deca-4-enoylphorbol-13-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121033D          

 86 89  0  0  0  0            999 V2000
    3.0911   -2.4125   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -3.2020   -2.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2905   -3.8050   -3.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809   -4.6892   -4.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1028   -3.9493   -4.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0986   -3.0070   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6747   -5.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.7844   -4.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6419    0.1277   -4.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2098    0.9598   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.1008   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.2528   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.9209   -0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006    0.4622    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2648    1.1298    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7139    2.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0018    2.1238    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.1497    2.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6793   -0.2246    3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.8674    4.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.9486    5.9010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2624   -2.3122    6.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.5076    4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2768   -1.0892    3.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864   -1.9775    2.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.1581    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.1366    4.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0682    3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2277    4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.9154    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.4015    3.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0291    0.2131    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2348   -0.6682   -0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644   -1.9475   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.7929   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.6970   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519    1.6876   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.9386   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.8463   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    3.2640    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.5733   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -3.0473   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.0107   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.9989   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.5372   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -3.0084   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.4236   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.2112   -4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.4684   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.6943   -4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -3.4534   -3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -3.4856   -6.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.1617   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.3603   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.1791   -4.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.8063   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.4380   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.0006   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6087    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.6125    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    2.1851    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    1.0814   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.3824    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.1895    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2310    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.4205    5.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.5158    6.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -2.6829    5.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.2609    5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -2.5975    4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8470    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.1124    5.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5231    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.2164    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.9283    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.9449    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7434    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.8811   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -2.7479    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.2568   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.6732   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.9025   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.0766   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    3.4894   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.8904   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    4.8540   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 23 20  1  0  0  0  0
 21 22  1  0  0  0  0
 16 18  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  6  0  0  0
 31 16  1  0  0  0  0
 24 25  1  6  0  0  0
 31 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 28  2  0  0  0  0
 36 37  1  6  0  0  0
 28 26  1  0  0  0  0
 32 77  1  1  0  0  0
 26 24  1  0  0  0  0
 16 17  1  6  0  0  0
 24 23  1  0  0  0  0
 31 76  1  1  0  0  0
 26 27  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 29  1  0  0  0  0
 12 10  1  0  0  0  0
 32 36  1  0  0  0  0
 10  9  1  0  0  0  0
 33 32  1  0  0  0  0
  9  8  1  0  0  0  0
 36 33  1  0  0  0  0
  8  7  1  0  0  0  0
 16 14  1  0  0  0  0
  7  6  2  0  0  0  0
 18 32  1  0  0  0  0
  6  5  1  0  0  0  0
 36 13  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 33 34  1  1  0  0  0
  3  2  1  0  0  0  0
 24 31  1  0  0  0  0
  2  1  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  2  0  0  0  0
 19 20  2  0  0  0  0
 10 11  2  0  0  0  0
 19 65  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 13 58  1  6  0  0  0
 14 59  1  6  0  0  0
 30 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 25 71  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  7 53  1  0  0  0  0
  6 52  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    3.0911   -2.4125   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -3.2020   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -3.8050   -3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -4.6892   -4.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.9493   -4.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -3.0070   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6747   -5.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.7844   -4.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    0.1277   -4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.9598   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.1008   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.2528   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.9209   -0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006    0.4622    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2648    1.1298    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7139    2.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0018    2.1238    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.1497    2.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6793   -0.2246    3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.8674    4.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.9486    5.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -2.3122    6.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.5076    4.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.0892    3.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864   -1.9775    2.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.1581    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.1366    4.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0682    3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2277    4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.9154    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.4015    3.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0291    0.2131    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2348   -0.6682   -0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644   -1.9475   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.7929   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.6970   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519    1.6876   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.9386   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.8463   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    3.2640    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.5733   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -3.0473   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.0107   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.9989   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.5372   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -3.0084   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.4236   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.2112   -4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.4684   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.6943   -4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -3.4534   -3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -3.4856   -6.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.1617   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.3603   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.1791   -4.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.8063   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.4380   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.0006   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6087    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.6125    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    2.1851    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    1.0814   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.3824    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.1895    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2310    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.4205    5.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.5158    6.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -2.6829    5.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.2609    5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -2.5975    4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8470    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.1124    5.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5231    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.2164    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.9283    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.9449    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7434    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.8811   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -2.7479    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.2568   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.6732   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.9025   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.0766   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    3.4894   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.8904   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    4.8540   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 23 20  1  0
 21 22  1  0
 16 18  1  0
 13 12  1  0
 18 19  1  0
 18 64  1  6
 31 16  1  0
 24 25  1  6
 31 30  1  0
 14 15  1  0
 30 28  2  0
 36 37  1  6
 28 26  1  0
 32 77  1  1
 26 24  1  0
 16 17  1  6
 24 23  1  0
 31 76  1  1
 26 27  2  0
 37 38  1  0
 38 39  1  0
 28 29  1  0
 12 10  1  0
 32 36  1  0
 10  9  1  0
 33 32  1  0
  9  8  1  0
 36 33  1  0
  8  7  1  0
 16 14  1  0
  7  6  2  0
 18 32  1  0
  6  5  1  0
 36 13  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 33 34  1  1
  3  2  1  0
 24 31  1  0
  2  1  1  0
 33 35  1  0
 38 40  2  0
 19 20  2  0
 10 11  2  0
 19 65  1  0
 23 69  1  0
 23 70  1  0
 13 58  1  6
 14 59  1  6
 30 75  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 25 71  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
  9 56  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  7 53  1  0
  6 52  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  3 46  1  0
  3 47  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306202121033D          

 86 89  0  0  0  0            999 V2000
    3.0911   -2.4125   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -3.2020   -2.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2905   -3.8050   -3.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809   -4.6892   -4.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1028   -3.9493   -4.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0986   -3.0070   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6747   -5.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.7844   -4.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6419    0.1277   -4.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2098    0.9598   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.1008   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.2528   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.9209   -0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006    0.4622    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2648    1.1298    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7139    2.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0018    2.1238    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.1497    2.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6793   -0.2246    3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.8674    4.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.9486    5.9010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2624   -2.3122    6.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.5076    4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2768   -1.0892    3.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864   -1.9775    2.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.1581    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.1366    4.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0682    3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2277    4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.9154    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.4015    3.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0291    0.2131    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2348   -0.6682   -0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644   -1.9475   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.7929   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.6970   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519    1.6876   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.9386   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.8463   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    3.2640    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.5733   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -3.0473   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.0107   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.9989   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.5372   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -3.0084   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.4236   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.2112   -4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.4684   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.6943   -4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -3.4534   -3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -3.4856   -6.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.1617   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.3603   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.1791   -4.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.8063   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.4380   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.0006   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6087    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.6125    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    2.1851    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    1.0814   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.3824    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.1895    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2310    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.4205    5.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.5158    6.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -2.6829    5.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.2609    5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -2.5975    4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8470    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.1124    5.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5231    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.2164    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.9283    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.9449    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7434    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.8811   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -2.7479    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.2568   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.6732   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.9025   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.0766   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    3.4894   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.8904   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    4.8540   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 23 20  1  0  0  0  0
 21 22  1  0  0  0  0
 16 18  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  6  0  0  0
 31 16  1  0  0  0  0
 24 25  1  6  0  0  0
 31 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 28  2  0  0  0  0
 36 37  1  6  0  0  0
 28 26  1  0  0  0  0
 32 77  1  1  0  0  0
 26 24  1  0  0  0  0
 16 17  1  6  0  0  0
 24 23  1  0  0  0  0
 31 76  1  1  0  0  0
 26 27  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 29  1  0  0  0  0
 12 10  1  0  0  0  0
 32 36  1  0  0  0  0
 10  9  1  0  0  0  0
 33 32  1  0  0  0  0
  9  8  1  0  0  0  0
 36 33  1  0  0  0  0
  8  7  1  0  0  0  0
 16 14  1  0  0  0  0
  7  6  2  0  0  0  0
 18 32  1  0  0  0  0
  6  5  1  0  0  0  0
 36 13  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  3  1  0  0  0  0
 33 34  1  1  0  0  0
  3  2  1  0  0  0  0
 24 31  1  0  0  0  0
  2  1  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  2  0  0  0  0
 19 20  2  0  0  0  0
 10 11  2  0  0  0  0
 19 65  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 13 58  1  6  0  0  0
 14 59  1  6  0  0  0
 30 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 25 71  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 63  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  7 53  1  0  0  0  0
  6 52  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035677

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h11-12,15-16,20,23-24,26,28,33,37-38H,7-10,13-14,17-18H2,1-6H3/b12-11-/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1

> <INCHI_KEY>
OBBJCZQJFFPFHC-OLAOYWHUSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.712

> <EXACT_MASS>
558.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.359031101678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (4Z)-dec-4-enoate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.551962921666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933225773711683

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57037024760946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613546488827

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
152.03090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (4Z)-dec-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    3.0911   -2.4125   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -3.2020   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -3.8050   -3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -4.6892   -4.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.9493   -4.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -3.0070   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6747   -5.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.7844   -4.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    0.1277   -4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.9598   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.1008   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.2528   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.9209   -0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006    0.4622    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2648    1.1298    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7139    2.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0018    2.1238    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.1497    2.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6793   -0.2246    3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.8674    4.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.9486    5.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -2.3122    6.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.5076    4.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.0892    3.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864   -1.9775    2.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.1581    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.1366    4.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0682    3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2277    4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.9154    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.4015    3.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0291    0.2131    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2348   -0.6682   -0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644   -1.9475   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.7929   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.6970   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519    1.6876   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.9386   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.8463   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    3.2640    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.5733   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -3.0473   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.0107   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.9989   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.5372   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -3.0084   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.4236   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.2112   -4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.4684   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.6943   -4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -3.4534   -3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -3.4856   -6.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.1617   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.3603   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.1791   -4.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.8063   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.4380   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.0006   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6087    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.6125    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    2.1851    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    1.0814   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.3824    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.1895    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2310    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.4205    5.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.5158    6.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -2.6829    5.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.2609    5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -2.5975    4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8470    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.1124    5.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5231    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.2164    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.9283    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.9449    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7434    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.8811   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -2.7479    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.2568   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.6732   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.9025   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.0766   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    3.4894   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.8904   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    4.8540   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 23 20  1  0
 21 22  1  0
 16 18  1  0
 13 12  1  0
 18 19  1  0
 18 64  1  6
 31 16  1  0
 24 25  1  6
 31 30  1  0
 14 15  1  0
 30 28  2  0
 36 37  1  6
 28 26  1  0
 32 77  1  1
 26 24  1  0
 16 17  1  6
 24 23  1  0
 31 76  1  1
 26 27  2  0
 37 38  1  0
 38 39  1  0
 28 29  1  0
 12 10  1  0
 32 36  1  0
 10  9  1  0
 33 32  1  0
  9  8  1  0
 36 33  1  0
  8  7  1  0
 16 14  1  0
  7  6  2  0
 18 32  1  0
  6  5  1  0
 36 13  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 33 34  1  1
  3  2  1  0
 24 31  1  0
  2  1  1  0
 33 35  1  0
 38 40  2  0
 19 20  2  0
 10 11  2  0
 19 65  1  0
 23 69  1  0
 23 70  1  0
 13 58  1  6
 14 59  1  6
 30 75  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 25 71  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
  9 56  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  7 53  1  0
  6 52  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  3 46  1  0
  3 47  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.091  -2.413  -1.507  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.930  -3.202  -2.091  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.291  -3.805  -3.450  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.181  -4.689  -4.031  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.103  -3.949  -4.424  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.099  -3.007  -5.578  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.067  -1.675  -5.599  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.495  -0.784  -4.468  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.642   0.128  -4.030  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.210   0.960  -2.855  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.222   2.101  -2.948  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.354   0.253  -1.702  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.046   0.921  -0.484  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.901   0.462   0.663  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.265   1.130   0.411  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.282   0.714   2.080  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.002   2.124   2.214  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.041  -0.150   2.173  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.679  -0.225   3.551  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.180  -0.867   4.631  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.993  -0.949   5.901  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.262  -2.312   6.184  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.207  -1.508   4.742  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.277  -1.089   3.716  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.286  -1.978   2.593  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.688  -1.158   4.282  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.169  -2.137   4.839  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.453   0.068   3.986  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.886   0.228   4.308  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.586   0.915   3.421  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.171   0.402   3.332  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.029   0.213   1.080  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.235  -0.668  -0.153  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.464  -1.948  -0.368  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.663  -0.793  -0.647  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.535   0.697  -0.265  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.352   1.688  -0.953  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.418   2.939  -0.419  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.202   3.846  -1.313  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.919   3.264   0.651  0.00  0.00           O+0
HETATM   41  H   UNK     0       3.361  -1.573  -2.156  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.974  -3.047  -1.380  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.821  -2.011  -0.526  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.651  -3.999  -1.392  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.067  -2.537  -2.187  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.552  -3.008  -4.155  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.189  -4.424  -3.333  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.579  -5.211  -4.910  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.927  -5.468  -3.301  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.846  -4.694  -4.737  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.532  -3.453  -3.551  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.410  -3.486  -6.508  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.123  -1.162  -6.543  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.865  -1.360  -3.615  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.346  -0.179  -4.805  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.940   0.806  -4.838  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.540  -0.438  -3.755  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.120   2.001  -0.598  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.087  -0.609   0.546  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.064   0.613   0.946  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.258   2.185   0.701  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.544   1.081  -0.648  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.794   2.382   1.703  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.775  -1.190   1.966  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.665   0.231   3.635  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.949  -0.421   5.824  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.443  -0.516   6.742  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.685  -2.683   5.391  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.591  -1.261   5.742  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.079  -2.598   4.719  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.578  -2.847   2.932  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.054   0.112   5.383  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.483  -0.523   3.782  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.252   1.216   4.014  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.839   1.928   3.129  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.708   0.945   4.174  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.890   0.743   1.476  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.405  -1.881  -0.128  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.891  -2.748   0.246  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.536  -2.257  -1.416  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.142  -1.673  -0.205  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.678  -0.903  -1.736  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.276   0.077  -0.385  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.232   3.489  -1.392  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.733   3.890  -2.299  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.211   4.854  -0.888  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44   45                                             
CONECT    3    4    2   46   47                                             
CONECT    4    5    3   48   49                                             
CONECT    5    6    4   50   51                                             
CONECT    6    7    5   52                                                  
CONECT    7    8    6   53                                                  
CONECT    8    9    7   54   55                                             
CONECT    9   10    8   56   57                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   12   36   14   58                                             
CONECT   14   15   16   13   59                                             
CONECT   15   14   60   61   62                                             
CONECT   16   18   31   17   14                                             
CONECT   17   16   63                                                       
CONECT   18   16   19   64   32                                             
CONECT   19   18   20   65                                                  
CONECT   20   21   23   19                                                  
CONECT   21   20   22   66   67                                             
CONECT   22   21   68                                                       
CONECT   23   20   24   69   70                                             
CONECT   24   25   26   23   31                                             
CONECT   25   24   71                                                       
CONECT   26   28   24   27                                                  
CONECT   27   26                                                            
CONECT   28   30   26   29                                                  
CONECT   29   28   72   73   74                                             
CONECT   30   31   28   75                                                  
CONECT   31   16   30   76   24                                             
CONECT   32   77   36   33   18                                             
CONECT   33   32   36   34   35                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81   82   83                                             
CONECT   36   37   32   33   13                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   84   85   86                                             
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
    3.0911   -2.4125   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -3.2020   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -3.8050   -3.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -4.6892   -4.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.9493   -4.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -3.0070   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6747   -5.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.7844   -4.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    0.1277   -4.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.9598   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.1008   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.2528   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.9209   -0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006    0.4622    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2648    1.1298    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.7139    2.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0018    2.1238    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.1497    2.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6793   -0.2246    3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.8674    4.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.9486    5.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -2.3122    6.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -1.5076    4.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.0892    3.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2864   -1.9775    2.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.1581    4.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -2.1366    4.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0682    3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2277    4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.9154    3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.4015    3.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0291    0.2131    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2348   -0.6682   -0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4644   -1.9475   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.7929   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.6970   -0.2653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519    1.6876   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.9386   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    3.8463   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    3.2640    0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.5733   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -3.0473   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.0107   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.9989   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.5372   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -3.0084   -4.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.4236   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -5.2112   -4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -5.4684   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -4.6943   -4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -3.4534   -3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -3.4856   -6.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.1617   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.3603   -3.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -0.1791   -4.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.8063   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.4380   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.0006   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.6087    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.6125    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    2.1851    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    1.0814   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.3824    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.1895    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    0.2310    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.4205    5.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429   -0.5158    6.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -2.6829    5.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.2609    5.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -2.5975    4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -2.8470    2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.1124    5.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -0.5231    3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.2164    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.9283    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.9449    4.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.7434    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.8811   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -2.7479    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -2.2568   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.6732   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -0.9025   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.0766   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    3.4894   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.8904   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    4.8540   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 23 20  1  0
 21 22  1  0
 16 18  1  0
 13 12  1  0
 18 19  1  0
 18 64  1  6
 31 16  1  0
 24 25  1  6
 31 30  1  0
 14 15  1  0
 30 28  2  0
 36 37  1  6
 28 26  1  0
 32 77  1  1
 26 24  1  0
 16 17  1  6
 24 23  1  0
 31 76  1  1
 26 27  2  0
 37 38  1  0
 38 39  1  0
 28 29  1  0
 12 10  1  0
 32 36  1  0
 10  9  1  0
 33 32  1  0
  9  8  1  0
 36 33  1  0
  8  7  1  0
 16 14  1  0
  7  6  2  0
 18 32  1  0
  6  5  1  0
 36 13  1  0
  5  4  1  0
 13 14  1  0
  4  3  1  0
 33 34  1  1
  3  2  1  0
 24 31  1  0
  2  1  1  0
 33 35  1  0
 38 40  2  0
 19 20  2  0
 10 11  2  0
 19 65  1  0
 23 69  1  0
 23 70  1  0
 13 58  1  6
 14 59  1  6
 30 75  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 25 71  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
  9 56  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  7 53  1  0
  6 52  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  3 46  1  0
  3 47  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
Rel-12-O-(4Z)-deca-4-enoylphorbol-13-acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₈

Average Mass

558.7120 Da

Monoisotopic Mass

558.31927 Da

IUPAC Name

(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (4Z)-dec-4-enoate

Traditional Name

(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl (4Z)-dec-4-enoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H46O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h11-12,15-16,20,23-24,26,28,33,37-38H,7-10,13-14,17-18H2,1-6H3/b12-11-/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1

InChI Key

OBBJCZQJFFPFHC-OLAOYWHUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 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, 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, 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
Pimelea elongata	JEOL database	Hayes, P. Y., et al, J. Nat. Prod. 73, 1907 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

phorbol ester (CHEBI:70535 )

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	4.17	ALOGPS
logP	3.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	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	12	ChemAxon
Refractivity	152.03 m³·mol⁻¹	ChemAxon
Polarizability	61.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

35518436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayes, P. Y., et al. (2010). Hayes, P. Y., et al, J. Nat. Prod. 73, 1907 (2010). J. Nat. Prod..

Showing NP-Card for 12-O-(4Z)-deca-4-enoylphorbol-13-acetate (NP0035677)

MOL for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

3D MOL for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

3D SDF for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

3D-SDF for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

PDB for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

3D PDB for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

SMILES for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

INCHI for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

Structure for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)

3D Structure for NP0035677 (12-O-(4Z)-deca-4-enoylphorbol-13-acetate)