NP-MRD: Showing NP-Card for (3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one (NP0294566)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 03:10:31 UTC

Updated at

2022-09-10 03:10:31 UTC

NP-MRD ID

NP0294566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one

Description

CHEMBL3337547 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one is found in Actaea cimicifuga. Based on a literature review very few articles have been published on CHEMBL3337547.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205102D          

 44 49  0  0  1  0            999 V2000
   -0.8132   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6986   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -3.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -2.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9290   -2.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3176   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3511   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.5860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3040   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7329   -1.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.5573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1618   -1.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -2.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6072   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1867   -3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7495   -2.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0175   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -5.8137   -2.0606    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -0.7717   -0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5108   -0.5182   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8301   -0.3819   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6954   -1.2113   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0158    0.8174    0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7931    0.6947    1.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2950    1.5024    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5471    0.9941   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2738    3.0084    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -0.9359   -1.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7306    0.3095   -1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.9467   -2.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    0.7443   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -0.5959   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4948   -1.4525   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -0.5334   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.6013   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.8872    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.2466    0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5911    0.3947    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.6083    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.9250   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.4901    0.5224 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7992    0.3629    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    0.2016    0.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9062   -0.3450    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424   -0.0398    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4386    1.4015    0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6969    1.7775    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3463    2.2695    0.2362 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8125    3.1104    1.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    1.5210   -0.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6251    1.3341   -1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -1.3668    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -1.4216    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.4638    0.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6354   -2.5327    0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -1.8976    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -1.6814    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -2.6123    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -2.5561    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.1264   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0780   -0.2605    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9259   -2.1846    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -2.9199   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -2.0609    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    0.0357    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309    0.3954   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813   -1.4381   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172    1.4803    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4163    1.5595   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5730    1.2676   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6718   -0.1049   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1350    3.1667    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1753    3.4959    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621    3.4079   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -1.8036   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    1.0892   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.4788   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -1.8400   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.8728   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -2.3196   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    1.2901   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7539    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    1.8670    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -0.5447   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.5499    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    2.5662    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.6932    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    2.0211   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    0.5163   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.7178   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -1.0716   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132   -0.5862   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9359   -0.6662    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221   -0.1169   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    1.4655    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    1.2594   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    2.9743   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    3.7210    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    2.2089   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    0.5237   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.1107    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -2.4100    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.4030    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.6393    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -2.2870   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -3.0140    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -1.4784    2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -3.4632    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582   -2.9244    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342   -3.1584   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.7096    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    0.6864    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.0253    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 37  1  0
 37 38  1  6
 37 36  1  0
 36 35  1  0
 35 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 24 21  1  0
 21 22  1  0
 21 23  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
  8  6  1  0
 43 11  1  0
 43 15  1  0
 40 17  1  0
 21 20  1  0
 33 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  6 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  6
 14 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  6
 38 88  1  0
 36 86  1  0
 36 87  1  0
 35 84  1  0
 35 85  1  0
 24 74  1  6
 26 75  1  6
 28 76  1  0
 28 77  1  0
 29 78  1  1
 30 79  1  0
 31 80  1  6
 32 81  1  0
 33 82  1  6
 34 83  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 39 89  1  0
 39 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
M  END


  Mrv1652309102205102D          

 44 49  0  0  1  0            999 V2000
   -0.8132   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6986   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -3.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -2.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9290   -2.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -2.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3176   -1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3511   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.5860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3040   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7329   -1.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.5573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1618   -1.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887   -2.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6072   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1867   -3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7495   -2.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0175   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0294566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4[C@@](O)(CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)CC3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O9/c1-18(14-21(36)29-32(4,5)44-29)26-22(37)16-34(7)20-8-9-24-31(2,3)25(43-30-28(40)27(39)23(38)17-42-30)11-13-35(24,41)15-19(20)10-12-33(26,34)6/h8,10,18,23-30,38-41H,9,11-17H2,1-7H3/t18-,23-,24+,25+,26+,27+,28-,29+,30+,33-,34+,35-/m1/s1

> <INCHI_KEY>
XFPBNXYKZXOJNP-PRZBVJLESA-N

> <FORMULA>
C35H52O9

> <MOLECULAR_WEIGHT>
616.792

> <EXACT_MASS>
616.361133254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.93775213789077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,8S,12R,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),10-dien-14-one

> <JCHEM_LOGP>
2.5459673099999978

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.366874304703828

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24341647328086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0489721840501325

> <JCHEM_POLAR_SURFACE_AREA>
146.05

> <JCHEM_REFRACTIVITY>
163.81200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,8S,12R,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),10-dien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.518  -7.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.740  -5.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.171  -4.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.379  -5.868   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.157  -7.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.810  -5.298   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.334  -5.520   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.764  -4.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.820  -2.968   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.072  -2.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.531  -4.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.593  -2.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.874  -2.135   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.852  -2.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.806  -3.665   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.522  -2.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.343  -3.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.997  -2.370   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.495  -2.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.708  -2.961   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.034  -2.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.033  -1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.012  -0.988   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.376  -2.934   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.701  -2.150   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.043  -2.907   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.369  -2.124   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.710  -2.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.725  -4.420   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.067  -5.177   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.400  -5.203   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.415  -6.743   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.058  -4.447   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.732  -5.230   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.391  -4.474   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.065  -5.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -4.500   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.854  -6.035   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.530  -5.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.025  -5.145   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.170  -6.426   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.633  -6.326   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.951  -4.946   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.033  -6.130   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   43                                             
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   24   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   20   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   17   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   11   15   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₉

Average Mass

616.7920 Da

Monoisotopic Mass

616.36113 Da

IUPAC Name

(3R,6S,8S,12R,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),10-dien-14-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4[C@@](O)(CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)CC3=CC[C@]12C

InChI Identifier

InChI=1S/C35H52O9/c1-18(14-21(36)29-32(4,5)44-29)26-22(37)16-34(7)20-8-9-24-31(2,3)25(43-30-28(40)27(39)23(38)17-42-30)11-13-35(24,41)15-19(20)10-12-33(26,34)6/h8,10,18,23-30,38-41H,9,11-17H2,1-7H3/t18-,23-,24+,25+,26+,27+,28-,29+,30+,33-,34+,35-/m1/s1

InChI Key

XFPBNXYKZXOJNP-PRZBVJLESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea cimicifuga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.55	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.81 m³·mol⁻¹	ChemAxon
Polarizability	67.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58116311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118714765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one (NP0294566)

MOL for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

3D MOL for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

3D SDF for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

3D-SDF for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

PDB for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

3D PDB for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

SMILES for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

INCHI for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

Structure for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)

3D Structure for NP0294566 ((3r,6s,8s,12r,15r,16r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-3-hydroxy-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),10-dien-14-one)