NP-MRD: Showing NP-Card for (2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate (NP0314629)

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Record Information

Version

1.0

Created at

2022-09-11 12:49:18 UTC

Updated at

2022-09-11 12:49:18 UTC

NP-MRD ID

NP0314629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate

Description

(2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate is found in Hovenia dulcis. Based on a literature review very few articles have been published on (2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214492D          

 50 55  0  0  1  0            999 V2000
    0.2999   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -0.4492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2558    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.8737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4170    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    2.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9923    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -1.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1315   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -2.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7708   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6590   -1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -2.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0622   -3.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -2.9441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6024   -2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   -1.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1425   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787   -0.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181   -1.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6701   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1299   -2.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8937   -3.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780   -3.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5898   -4.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -3.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2307   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -2.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8913   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6171   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -4.5779    4.2856    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    2.9739    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    2.8521    2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2936    0.5986    0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7414    0.4185    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0282    0.5344   -1.2354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5530    0.3693   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7052   -1.0695   -1.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7191   -1.2791   -2.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3682   -1.4391   -2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -2.4778   -3.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -0.4285   -2.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -0.4399    0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9138   -1.8330    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3045    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5468    1.0710   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.7983   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    0.3123   -0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1694    0.1175   -0.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0415   -0.0442   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.4039   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    1.3665   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.2465   -0.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3334    0.2371   -0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    0.6432    0.5491 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8401    1.8354    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    1.8273   -0.4107 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8325    1.4872   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.2268   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989    1.0271    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1715    1.8081    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    0.2023    1.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4637   -0.7838    1.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7116   -0.9973    2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -1.0713   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8866   -1.0576   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6255   -1.3691    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -0.8938    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.7837    0.6936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8362   -2.1274    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -0.4692    1.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0387    0.7265    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    0.2349    3.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.9650    3.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.5185    4.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.5219    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    5.1332    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    4.3758   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    4.2550    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    0.6618    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3970    1.1387    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324   -0.5780    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7248    1.5527   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0566    0.5493   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8416    1.0462   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8753   -1.7525   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1504   -2.2921   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2743   -1.1987   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5577   -0.5582   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -0.4173   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -2.2234   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -2.5699    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -1.8129    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.0192   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.3601   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.8598    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    1.7934   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.0640   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    1.1975    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.6981   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.1695   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.0817   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.2331   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.7406    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    1.1251   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    2.3202   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3932    2.8999   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887    1.5424   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8319   -0.3081   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804    0.3151   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    1.8574    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9266   -2.1037   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.7484   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -1.7833    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -3.0883    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -2.4569    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -1.9263   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -0.9851    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -2.4840    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -1.5518    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.1737    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -2.8841    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -2.0778   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -2.6451    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.0295    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.5971    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7245   -2.4189    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 43 44  1  6
 43 45  1  0
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 48 49  2  0
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 13  7  1  0
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  1 51  1  0
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 18 71  1  0
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 19 73  1  1
 21 74  1  0
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 28 83  1  6
 29 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  6
 32 88  1  0
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 38 93  1  0
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 38 95  1  0
 39 96  1  0
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 40 99  1  6
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
 46107  1  0
 46108  1  0
 50109  1  0
 50110  1  0
M  END


  Mrv1652309112214492D          

 50 55  0  0  1  0            999 V2000
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    0.1881   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2558    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.8737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4170    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    2.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9923    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1315   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -2.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7708   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6590   -1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -2.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0622   -3.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -2.9441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6024   -2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   -1.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1425   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787   -0.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181   -1.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6701   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1299   -2.7504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8937   -3.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780   -3.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5898   -4.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -3.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2307   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -2.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8913   -3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6171   -3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H](C[C@@H]1C[C@@H](C)C(=O)O1)OC(C)=O)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]11COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h19-20,22-28,30-32,34,39,42-44H,8-18H2,1-7H3/t19-,20-,22+,23-,24+,25-,26-,27-,28+,30-,31+,32-,34+,36+,37-,38+/m1/s1

> <INCHI_KEY>
ZWAMUWXPVAELPG-DOISDYQGSA-N

> <FORMULA>
C38H60O12

> <MOLECULAR_WEIGHT>
708.886

> <EXACT_MASS>
708.408477372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.99014241208823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate

> <JCHEM_LOGP>
2.7484319589999977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200085196950855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210548846003698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
177.89610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.560  -2.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.351  -1.200   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.075  -0.618   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.568  -0.256   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.994  -0.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.211   0.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002   1.631   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.645   2.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.918   3.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.852   4.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.444   4.083   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.172   5.440   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.114   2.697   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.203  -2.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.986  -3.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.628  -2.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.845  -2.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.271  -2.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.480  -4.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.906  -4.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.697  -3.167   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.123  -3.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.548  -4.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.757  -5.857   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.183  -6.439   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.400  -5.496   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.191  -3.970   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.408  -3.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.199  -1.500   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.774  -0.918   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.834  -3.608   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.051  -2.665   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.043  -5.134   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.468  -5.716   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.826  -6.078   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.034  -7.604   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.540  -6.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.681  -7.835   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.719  -8.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.114  -6.219   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.897  -7.162   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.472  -6.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.263  -5.054   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.397  -6.328   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.837  -4.472   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.885  -6.012   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.436  -6.533   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.492  -5.316   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.953  -5.364   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.358  -4.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22   40                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   24   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   20   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   19   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   16   46   50                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R)-3-[(2'r,3S,4'AR,4'BR,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₂

Average Mass

708.8860 Da

Monoisotopic Mass

708.40848 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H](C[C@@H]1C[C@@H](C)C(=O)O1)OC(C)=O)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]11COC(=O)C1

InChI Identifier

InChI=1S/C38H60O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h19-20,22-28,30-32,34,39,42-44H,8-18H2,1-7H3/t19-,20-,22+,23-,24+,25-,26-,27-,28+,30-,31+,32-,34+,36+,37-,38+/m1/s1

InChI Key

ZWAMUWXPVAELPG-DOISDYQGSA-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
Hovenia dulcis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Abeoabietane diterpenoid
Diterpenoid
Phenanthrene
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
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	2.75	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.9 m³·mol⁻¹	ChemAxon
Polarizability	76.99 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162876806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate (NP0314629)

MOL for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

3D MOL for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

3D SDF for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

3D-SDF for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

PDB for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

3D PDB for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

SMILES for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

INCHI for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

Structure for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)

3D Structure for NP0314629 ((2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate)