NP-MRD: Showing NP-Card for [(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate (NP0263387)

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Record Information

Version

2.0

Created at

2022-09-08 06:33:31 UTC

Updated at

2022-09-08 06:33:31 UTC

NP-MRD ID

NP0263387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

Description

[(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate is found in Taxus sumatrana. Based on a literature review very few articles have been published on Tasumatrol M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122203D          

 79 80  0  0  0  0            999 V2000
    2.2688   -4.5806   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.7918   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -3.8505   -4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.9930   -2.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.1960   -3.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5535   -1.0566   -3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.1700   -3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.4857   -2.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975    2.3060   -3.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.2674   -1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6224    2.2017   -1.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2083    0.9774   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    0.0629   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.3638   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.7107   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3638   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.1833    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.5871    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.1800    1.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8811    0.6800    2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.4408    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.3741    4.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.3851    3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.5445    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.2356    1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.1798    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.7448    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -1.1403    3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.5170    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.7291    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.5418   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3751   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -2.6243   -2.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3532   -2.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.5005   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.9677   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0543    3.0532    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.2045   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -5.3854   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -3.9300   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -5.0348   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -2.8217   -4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8020   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.2519   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.3922   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    2.5138   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.3249   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.0968   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.2936   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.3216   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.6696   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.4748   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.7647   -4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.7420    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.6062    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.7441   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.1270    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.1432    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.4058    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.2441    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4153    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.7587    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.7230    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.4090   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -2.7886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -1.1817    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -3.5230   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -2.7066   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -3.4716   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.9001   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.5110   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.6622   -4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    2.9314    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    4.0601    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.0311    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    3.1357   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.3244    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.4030   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 37  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  0  0  0  0
 32 33  1  0  0  0  0
 37 19  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
 19 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 10 48  1  6  0  0  0
  6 35  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 35 34  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  2  0  0  0  0
 34 32  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 25 30  2  0  0  0  0
 22 23  1  0  0  0  0
 30 32  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 36  1  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 27 29  2  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 10  8  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 14 16  2  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 20 58  1  1  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  7 45  1  0  0  0  0
 35 72  1  1  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 32 68  1  1  0  0  0
 36 73  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 69  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
M  END

     RDKit          3D

 79 80  0  0  0  0  0  0  0  0999 V2000
    2.2688   -4.5806   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.7918   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -3.8505   -4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.9930   -2.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.1960   -3.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -1.0566   -3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.1700   -3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.4857   -2.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975    2.3060   -3.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.2674   -1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6224    2.2017   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.9774   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    0.0629   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.3638   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.7107   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3638   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.1833    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.5871    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.1800    1.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8811    0.6800    2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.4408    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.3741    4.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.3851    3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.5445    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.2356    1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.1798    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.7448    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -1.1403    3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.5170    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.7291    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.5418   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3751   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -2.6243   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3532   -2.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.5005   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.9677   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0543    3.0532    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.2045   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -5.3854   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -3.9300   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -5.0348   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -2.8217   -4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8020   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.2519   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.3922   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    2.5138   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.3249   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.0968   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.2936   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.3216   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.6696   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.4748   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.7647   -4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.7420    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.6062    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.7441   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.1270    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.1432    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.4058    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.2441    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4153    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.7587    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.7230    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.4090   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -2.7886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -1.1817    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -3.5230   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -2.7066   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -3.4716   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.9001   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.5110   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.6622   -4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    2.9314    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    4.0601    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.0311    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    3.1357   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.3244    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.4030   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 37  1  0
 30 31  1  0
  8  9  1  0
 32 33  1  0
 37 19  1  0
  6  5  1  0
  8  7  1  0
  5  4  1  0
 19 17  2  0
 17 18  1  0
  7  6  2  0
 12 13  1  0
 17 12  1  0
 10 48  1  6
  6 35  1  0
 37 38  1  1
 37 39  1  0
 35 34  1  0
  4  2  1  0
 19 20  1  0
  2  3  2  0
 34 32  1  0
  2  1  1  0
 11 10  1  0
 21 22  1  0
 25 30  2  0
 22 23  1  0
 30 32  1  0
 22 24  2  0
 20 25  1  0
 26 27  1  0
 35 36  1  0
 27 28  1  0
 11 12  1  0
 27 29  2  0
 20 21  1  0
 13 14  1  0
 10  8  1  0
 14 15  1  0
 25 26  1  0
 14 16  2  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 20 58  1  1
  8 46  1  1
  9 47  1  0
  7 45  1  0
 35 72  1  1
 34 70  1  0
 34 71  1  0
 32 68  1  1
 36 73  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 33 69  1  0
  5 43  1  0
  5 44  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
M  END


  Mrv1652306192122203D          

 79 80  0  0  0  0            999 V2000
    2.2688   -4.5806   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.7918   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -3.8505   -4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.9930   -2.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.1960   -3.8348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5535   -1.0566   -3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.1700   -3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.4857   -2.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975    2.3060   -3.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.2674   -1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6224    2.2017   -1.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2083    0.9774   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    0.0629   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.3638   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.7107   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3638   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.1833    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.5871    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.1800    1.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8811    0.6800    2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.4408    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.3741    4.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.3851    3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.5445    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.2356    1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.1798    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.7448    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -1.1403    3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.5170    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.7291    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.5418   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3751   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -2.6243   -2.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3532   -2.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.5005   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.9677   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0543    3.0532    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.2045   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -5.3854   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -3.9300   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -5.0348   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -2.8217   -4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8020   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.2519   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.3922   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    2.5138   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.3249   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.0968   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.2936   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.3216   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.6696   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.4748   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.7647   -4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.7420    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.6062    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.7441   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.1270    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.1432    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.4058    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.2441    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4153    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.7587    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.7230    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.4090   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -2.7886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -1.1817    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -3.5230   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -2.7066   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -3.4716   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.9001   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.5110   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.6622   -4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    2.9314    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    4.0601    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.0311    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    3.1357   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.3244    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.4030   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 37  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  0  0  0  0
 32 33  1  0  0  0  0
 37 19  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
 19 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7  6  2  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 10 48  1  6  0  0  0
  6 35  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 35 34  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  2  0  0  0  0
 34 32  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 25 30  2  0  0  0  0
 22 23  1  0  0  0  0
 30 32  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 36  1  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 27 29  2  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 10  8  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 14 16  2  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 20 58  1  1  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  7 45  1  0  0  0  0
 35 72  1  1  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 32 68  1  1  0  0  0
 36 73  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 33 69  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263387

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O11/c1-13-21(33)11-22(34)19(12-36-15(3)29)9-23(35)20-10-24(37-16(4)30)14(2)25(28(20,7)8)27(39-18(6)32)26(13)38-17(5)31/h9,20-24,27,33-35H,10-12H2,1-8H3/b19-9-,26-13+/t20-,21+,22-,23-,24-,27+/m0/s1

> <INCHI_KEY>
CYQNWZNDBLHXGH-PBKPRRAMSA-N

> <FORMULA>
C28H40O11

> <MOLECULAR_WEIGHT>
552.617

> <EXACT_MASS>
552.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.94015691533424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,3Z,5S,7R,8E,10R,13S)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-0.6329715079999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49384379144723

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.973146316803323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.011131025106476

> <JCHEM_POLAR_SURFACE_AREA>
165.89000000000001

> <JCHEM_REFRACTIVITY>
139.63680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3Z,5S,7R,8E,10R,13S)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 80  0  0  0  0  0  0  0  0999 V2000
    2.2688   -4.5806   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.7918   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -3.8505   -4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.9930   -2.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.1960   -3.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -1.0566   -3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.1700   -3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.4857   -2.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975    2.3060   -3.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.2674   -1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6224    2.2017   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.9774   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    0.0629   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.3638   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.7107   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3638   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.1833    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.5871    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.1800    1.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8811    0.6800    2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.4408    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.3741    4.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.3851    3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.5445    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.2356    1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.1798    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.7448    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -1.1403    3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.5170    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.7291    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.5418   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3751   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -2.6243   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3532   -2.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.5005   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.9677   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0543    3.0532    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.2045   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -5.3854   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -3.9300   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -5.0348   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -2.8217   -4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.8020   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.2519   -3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.3922   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    2.5138   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.3249   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.0968   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.2936   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    1.3216   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.6696   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.4748   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.7647   -4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.7420    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.6062    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.7441   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.1270    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.1432    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.4058    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.2441    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4153    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.7587    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.7230    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.4090   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -2.7886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -1.1817    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -3.5230   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -2.7066   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -3.4716   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.9001   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.5110   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.6622   -4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    2.9314    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    4.0601    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.0311    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    3.1357   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.3244    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.4030   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 37  1  0
 30 31  1  0
  8  9  1  0
 32 33  1  0
 37 19  1  0
  6  5  1  0
  8  7  1  0
  5  4  1  0
 19 17  2  0
 17 18  1  0
  7  6  2  0
 12 13  1  0
 17 12  1  0
 10 48  1  6
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 37 38  1  1
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  2  3  2  0
 34 32  1  0
  2  1  1  0
 11 10  1  0
 21 22  1  0
 25 30  2  0
 22 23  1  0
 30 32  1  0
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 20 21  1  0
 13 14  1  0
 10  8  1  0
 14 15  1  0
 25 26  1  0
 14 16  2  0
 11 49  1  0
 11 50  1  0
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 20 58  1  1
  8 46  1  1
  9 47  1  0
  7 45  1  0
 35 72  1  1
 34 70  1  0
 34 71  1  0
 32 68  1  1
 36 73  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 33 69  1  0
  5 43  1  0
  5 44  1  0
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 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 15 52  1  0
 15 53  1  0
 15 54  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       2.269  -4.581  -1.907  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.815  -3.792  -3.097  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.336  -3.850  -4.201  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.767  -2.993  -2.756  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.259  -2.196  -3.835  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.554  -1.057  -3.249  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.010   0.170  -3.190  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.577   1.486  -2.777  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.498   2.306  -3.955  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.085   2.267  -1.594  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.622   2.202  -1.594  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.208   0.977  -0.876  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.751   0.063  -1.855  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.982   0.364  -2.346  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.428  -0.711  -3.291  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.631   1.364  -2.078  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.263   0.183   0.026  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.971  -1.041   0.583  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.002   0.587   0.363  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.842  -0.180   1.425  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.881   0.680   2.596  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.031   0.441   3.573  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.214   1.374   4.720  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.930  -0.385   3.550  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.297  -0.545   1.049  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.275   0.236   1.741  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.535  -0.180   3.024  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.540   0.745   3.642  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.043  -1.140   3.602  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.753  -1.517   0.216  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.250  -1.729   0.041  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.938  -2.542  -0.565  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.555  -2.375  -0.346  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.265  -2.624  -2.067  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.991  -1.353  -2.885  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.686  -1.500  -4.129  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.488   1.968  -0.157  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.054   3.053   0.825  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.015   2.204  -0.205  0.00  0.00           C+0
HETATM   40  H   UNK     0       2.931  -5.385  -2.238  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.811  -3.930  -1.217  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.408  -5.035  -1.408  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.363  -2.822  -4.484  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.083  -1.802  -4.444  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.030   0.252  -3.562  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.648   1.392  -2.608  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.437   2.514  -4.118  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.146   3.325  -1.803  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.995   3.097  -1.077  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.010   2.294  -2.615  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.032   1.322  -0.234  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.468  -1.670  -2.768  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.428  -0.475  -3.663  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.742  -0.765  -4.140  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.914  -0.742   1.053  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.423  -1.606   1.333  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.201  -1.744  -0.224  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.397  -1.127   1.728  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.484   1.143   5.531  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.050   2.406   4.400  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.233   1.244   5.095  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.757   0.415   4.662  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.134   1.759   3.682  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.468   0.723   3.065  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.565  -1.409  -0.957  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.499  -2.789   0.165  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.866  -1.182   0.758  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.181  -3.523  -0.136  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.071  -2.707  -1.123  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.724  -3.472  -2.506  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.321  -2.900  -2.195  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.463  -0.511  -2.374  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.567  -0.662  -4.612  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.120   2.931   1.045  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.086   4.060   0.415  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.470   3.031   1.786  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.248   3.136  -0.737  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.438   2.324   0.797  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.555   1.403  -0.713  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   43   44                                             
CONECT    6    5    7   35                                                  
CONECT    7    8    6   45                                                  
CONECT    8    9    7   10   46                                             
CONECT    9    8   47                                                       
CONECT   10   37   48   11    8                                             
CONECT   11   10   12   49   50                                             
CONECT   12   13   17   11   51                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   52   53   54                                             
CONECT   16   14                                                            
CONECT   17   19   18   12                                                  
CONECT   18   17   55   56   57                                             
CONECT   19   37   17   20                                                  
CONECT   20   19   25   21   58                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   59   60   61                                             
CONECT   24   22                                                            
CONECT   25   30   20   26                                                  
CONECT   26   27   25                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   62   63   64                                             
CONECT   29   27                                                            
CONECT   30   31   25   32                                                  
CONECT   31   30   65   66   67                                             
CONECT   32   33   34   30   68                                             
CONECT   33   32   69                                                       
CONECT   34   35   32   70   71                                             
CONECT   35    6   34   36   72                                             
CONECT   36   35   73                                                       
CONECT   37   10   19   38   39                                             
CONECT   38   37   74   75   76                                             
CONECT   39   37   77   78   79                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  160    0
END

RDKit          3D

79 80  0  0  0  0  0  0  0  0999 V2000
    2.2688   -4.5806   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -3.7918   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -3.8505   -4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.9930   -2.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.1960   -3.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -1.0566   -3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.1700   -3.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    1.4857   -2.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4975    2.3060   -3.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    2.2674   -1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6224    2.2017   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.9774   -0.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    0.0629   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.3638   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.7107   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.3638   -2.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.1833    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.0414    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.5871    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.1800    1.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8811    0.6800    2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.4408    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139    1.3741    4.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.3851    3.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.5445    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.2356    1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.1798    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.7448    3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -1.1403    3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -1.5170    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.7291    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -2.5418   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5547   -2.3751   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -2.6243   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -1.3532   -2.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6862   -1.5005   -4.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.9677   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0543    3.0532    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.2045   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -5.3854   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -3.9300   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -5.0348   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4371    2.5138   -4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.3249   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.0968   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.2936   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4684   -1.6696   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.4748   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.7647   -4.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.7420    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -1.6062    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.7441   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.1270    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.1432    5.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.4058    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    1.2441    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4153    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.7587    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    0.7230    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.4090   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -2.7886    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -1.1817    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -3.5230   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -2.7066   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -3.4716   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -2.9001   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.5110   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.6622   -4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    2.9314    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    4.0601    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.0311    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    3.1357   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.3244    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    1.4030   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₁

Average Mass

552.6170 Da

Monoisotopic Mass

552.25706 Da

IUPAC Name

[(1R,2S,3Z,5S,7R,8E,10R,13S)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

Traditional Name

[(1R,2S,3Z,5S,7R,8E,10R,13S)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C([H])=C(C([H])([H])OC(=O)C([H])([H])[H])/[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])\C(=C(OC(=O)C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C2=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O11/c1-13-21(33)11-22(34)19(12-36-15(3)29)9-23(35)20-10-24(37-16(4)30)14(2)25(28(20,7)8)27(39-18(6)32)26(13)38-17(5)31/h9,20-24,27,33-35H,10-12H2,1-8H3/b19-9-,26-13+/t20-,21+,22-,23-,24-,27+/m0/s1

InChI Key

CYQNWZNDBLHXGH-PBKPRRAMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Taxus sumatrana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

3,8-seco-taxane diterpenoid
Tetracarboxylic acid or derivatives
Enol ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.13	ALOGPS
logP	-0.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.64 m³·mol⁻¹	ChemAxon
Polarizability	55.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28282851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102351450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate (NP0263387)

MOL for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D MOL for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D SDF for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D-SDF for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

PDB for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D PDB for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

SMILES for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

INCHI for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

Structure for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D Structure for NP0263387 ([(1r,2s,3e,5s,7r,8e,10r,13s)-9,10,13-tris(acetyloxy)-2,5,7-trihydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)