NP-MRD: Showing NP-Card for 2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione (NP0280919)

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Record Information

Version

2.0

Created at

2022-09-09 06:58:15 UTC

Updated at

2022-09-09 06:58:15 UTC

NP-MRD ID

NP0280919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione

Description

13-Hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7-diene-5,17-dione belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione is found in Bryonia cretica, Citrullus colocynthis and Trichosanthes tricuspidata. 13-Hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7-diene-5,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505402D          

 49 53  0  0  0  0            999 V2000
   -6.4716    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  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  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 23 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  0  0  0  0
 17 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    4.7497    2.3097    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    1.0753    2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    1.1632    3.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   -0.1067    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229   -0.4505    2.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -0.8975    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.5096   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086   -0.8669   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9550   -1.8005   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -1.1803   -1.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1429   -2.1839   -2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341   -3.2290   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0176    0.0537   -2.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -0.0401   -3.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2353   -0.2711   -4.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3223    1.2955   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.0121    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.3416    1.5691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6747    0.9593    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    2.0865    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.2406    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.8494    1.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7811   -0.0248    0.8401 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1952    0.5765   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.2761    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -2.3762    0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.0052   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.3512    0.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3616   -1.5005    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    0.0886    0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6851   -0.4892    0.4576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3902   -0.0339    1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.8632    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.0173   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    1.1732   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6964   -1.5903   -3.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7150   -0.1766   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6628    0.9512   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4873   -1.3680   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5683    0.2797   -2.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    1.5743    0.1118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4136    2.1028   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    2.0012    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    0.8343    1.5338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1322    1.0060    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    2.6624    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    2.0420    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    3.0929    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    1.8694    4.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.1986    4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    1.5769    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -0.3012   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171   -0.9177   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209   -1.6665   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693   -2.6121   -3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -2.9171   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7050   -1.1290   -4.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -0.2811   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7069   -1.6049   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.0014    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1147    2.9466    2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    2.6024    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    0.5781    2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.1757   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.1007   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -0.2817   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.3309   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -1.9437   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4725   -0.3642    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -0.4601    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5781   -1.1936   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1964   -1.4269   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    1.2615   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    2.0622    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2653    2.8881    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    2.3268   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.8921    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 41  1  0
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M  END


  Mrv1533004241505402D          

 49 53  0  0  0  0            999 V2000
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    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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 22 23  1  0  0  0  0
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 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
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 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 23 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  0  0  0  0
 17 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C(O)CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3

> <INCHI_KEY>
XPEAYHKXEWXAKV-UHFFFAOYSA-N

> <FORMULA>
C36H54O13

> <MOLECULAR_WEIGHT>
694.815

> <EXACT_MASS>
694.356441799

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1377270153738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.3316705386666674

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.236494696919484

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33142415464397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923571073396

> <JCHEM_POLAR_SURFACE_AREA>
231.50999999999996

> <JCHEM_REFRACTIVITY>
176.14180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -12.080   0.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.765   2.173   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.449   2.285   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.436  -1.529   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.960  -2.978   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.999  -4.697   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.515  -4.968   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.906   1.096   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   48                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   48                                             
CONECT   18   17                                                            
CONECT   19   17   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   23   19   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   13   17   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₁₃

Average Mass

694.8150 Da

Monoisotopic Mass

694.35644 Da

IUPAC Name

13-hydroxy-1,6,6,11,15-pentamethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(O)CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3

InChI Key

XPEAYHKXEWXAKV-UHFFFAOYSA-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
Bryonia cretica	LOTUS Database	35616633
Citrullus colocynthis	LOTUS Database	35616633
Trichosanthes tricuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
16-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-1-steroid
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Acyloin
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	1.37	ALOGPS
logP	-0.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.14 m³·mol⁻¹	ChemAxon
Polarizability	73.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione (NP0280919)

MOL for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D MOL for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D SDF for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D-SDF for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

PDB for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D PDB for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

SMILES for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

INCHI for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

Structure for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D Structure for NP0280919 (2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)