NP-MRD: Showing NP-Card for 3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid (NP0157348)

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Record Information

Version

2.0

Created at

2022-09-02 14:42:29 UTC

Updated at

2022-09-02 14:42:29 UTC

NP-MRD ID

NP0157348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid

Description

3-Hydroxy-3-methyl-5-oxo-5-[(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-5-yl)methoxy]pentanoic acid belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid is found in Lilium regale. 3-Hydroxy-3-methyl-5-oxo-5-[(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-5-yl)methoxy]pentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506042D          

 52 58  0  0  0  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8292   -4.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -3.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -3.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -1.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 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
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
 35 52  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
    2.4581    2.3341    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    1.0890   -0.6336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7010    0.0883   -0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8449   -0.4962    0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7346   -1.5094    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.4982    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6743   -0.9101   -0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3011   -1.7040    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -1.3434    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605   -0.5511    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502   -0.1840    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6588   -0.0832   -0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9872    0.2615   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8748   -0.6902   -0.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5275   -1.2372    0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0343   -0.1379    1.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4278   -0.5402    2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3991   -1.5159    2.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2068    0.4742    0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1201    1.8614    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2838   -0.1512   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7226   -1.4706   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9151   -0.1514   -1.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6790    1.1501   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769    0.9812   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    1.3218   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.0502   -0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9738   -0.9133   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.3888   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8610    1.4006   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.5405   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    0.2261   -0.9454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0628   -0.5144   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.8546    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    0.2332    0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6431    0.9742    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -0.0083    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -0.8897    0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4207   -0.2344   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    0.1878    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687    0.8032    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142    0.9633   -1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7103    1.2827    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9128    0.3842    0.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6429   -0.9969    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    0.9788    1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364    0.3897   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7327   -0.4810   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1850   -1.1521    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999   -0.5635   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -1.3750   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.2659   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4580    2.8092    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5156   -1.9134    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2716   -2.8064    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8468    0.7884    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3216   -1.5549   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8644    0.3955    3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8598   -0.7655   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4884    0.7987    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    1.3663   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    2.4058   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    2.0822   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.1372   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -0.3696   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.6072   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -0.0643   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.7212    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    1.4146    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.6389    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0244    2.2637    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
 39101  1  0
 43102  1  0
 43103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 47108  1  0
 47109  1  0
 50110  1  0
 51111  1  0
 51112  1  0
M  END


  Mrv1533004241506042D          

 52 58  0  0  0  0            999 V2000
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   15.0990   -3.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3759   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8292   -4.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9881   -5.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5220   -1.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -1.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 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
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(COC(=O)CC(C)(O)CC(O)=O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O13/c1-20-31-27(52-39(20)12-7-21(19-49-39)18-48-30(43)16-36(2,47)15-29(41)42)14-26-24-6-5-22-13-23(8-10-37(22,3)25(24)9-11-38(26,31)4)50-35-34(46)33(45)32(44)28(17-40)51-35/h5,20-21,23-28,31-35,40,44-47H,6-19H2,1-4H3,(H,41,42)

> <INCHI_KEY>
JTZFBPJXOOTJMR-UHFFFAOYSA-N

> <FORMULA>
C39H60O13

> <MOLECULAR_WEIGHT>
736.896

> <EXACT_MASS>
736.403391992

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.42021707734185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-yl)methoxy]pentanoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6775778023333296

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209465464489561

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.051615923818758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
185.1546000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid

> <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      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.185  -6.652   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.568  -7.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.415  -9.136   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.111 -10.781   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.956  -8.118   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.048  -6.825   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.056  -4.942   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.537  -5.192   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.993  -6.633   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.560  -4.001   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.041  -4.251   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.791  -2.731   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.291  -5.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.521  -4.500   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.545  -3.309   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.974  -3.559   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.089  -1.868   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    3    6   21                                             
CONECT   21   20                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34    2   36   52                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   38   52                                                       
CONECT   52   51   35                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-3-methyl-5-oxo-5-[(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-en-5-yl)methoxy]pentanoate	Generator
3-Hydroxy-3-methyl-5-oxo-5-[(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-yl)methoxy]pentanoate	Generator

Chemical Formula

C₃₉H₆₀O₁₃

Average Mass

736.8960 Da

Monoisotopic Mass

736.40339 Da

IUPAC Name

3-hydroxy-3-methyl-5-oxo-5-[(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-yl)methoxy]pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(COC(=O)CC(C)(O)CC(O)=O)CO1

InChI Identifier

InChI=1S/C39H60O13/c1-20-31-27(52-39(20)12-7-21(19-49-39)18-48-30(43)16-36(2,47)15-29(41)42)14-26-24-6-5-22-13-23(8-10-37(22,3)25(24)9-11-38(26,31)4)50-35-34(46)33(45)32(44)28(17-40)51-35/h5,20-21,23-28,31-35,40,44-47H,6-19H2,1-4H3,(H,41,42)

InChI Key

JTZFBPJXOOTJMR-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
Lilium regale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Saccharolipid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Branched fatty acid
Ketal
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	2.22	ALOGPS
logP	1.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	185.15 m³·mol⁻¹	ChemAxon
Polarizability	82.42 Å³	ChemAxon
Number of Rings	7	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 3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid (NP0157348)

MOL for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

3D MOL for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

3D SDF for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

3D-SDF for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

PDB for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

3D PDB for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

SMILES for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

INCHI for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

Structure for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)

3D Structure for NP0157348 (3-hydroxy-3-methyl-5-oxo-5-(7',9',13'-trimethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethoxy)pentanoic acid)