NP-MRD: Showing NP-Card for 18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate (NP0293677)

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Record Information

Version

2.0

Created at

2022-09-10 01:48:46 UTC

Updated at

2022-09-10 01:48:46 UTC

NP-MRD ID

NP0293677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate

Description

18',19'-Dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]Icosane]-16'-yl benzoate 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. 18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate is found in Allium giganteum, Allium karataviense and Allium macleanii. 18',19'-Dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]Icosane]-16'-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504552D          

 52 59  0  0  0  0            999 V2000
    4.3030   -3.2858    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
    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 C   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 O   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
    7.1155   -2.1473    0.0000 O   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
   11.6385   -0.9025    0.0000 O   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
   12.0918   -1.5918    0.0000 O   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
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0159   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3862   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632   -2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2929   -2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    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
    8.0648   -3.0857    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
    7.2076   -4.2801    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
   12.7112   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773   -7.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
    9.9496   -2.1287    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4332   -0.8981    0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8521    0.0284    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673    0.7968    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668    0.2139   -0.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5125   -0.5515   -1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -1.3831   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    1.2982   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    0.8060   -1.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0731    1.7664   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    1.0112   -0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6963    1.3612   -0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5169    2.7111    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    2.7646    0.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1535    4.1326    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    2.1170   -0.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1785    2.9081   -1.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    2.1500    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.4682   -0.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4803    1.8832    0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727    2.6890   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    3.0314   -1.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    3.1171    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    3.9181   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7013    4.3530    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1069    3.9873    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2877    3.1898    2.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    2.7634    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0034    0.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7803   -0.6467    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -1.6331    0.4057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2491   -2.9021    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -3.8346   -0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7648   -5.1760    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -6.1935   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -3.5465   -0.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8961   -4.7168   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8266   -2.6019    0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0740   -2.3129    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -1.3138    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4517   -0.3789   -0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.2757    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    0.6787   -0.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8022    0.5027   -1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.3906    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1397   -1.0451   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -1.3366   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -0.3891   -0.9960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8986   -0.5324   -2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345   -0.5114   -1.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5523   -0.4165    0.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8014   -1.7329    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180   -3.0656    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4278   -2.2312    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -2.0696    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612   -0.4586   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494   -0.5014    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    0.7618    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    0.9145    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9546    1.8643    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -2.3867   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254   -1.6160   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    0.6906   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.6742   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.1202   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.1531    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    1.5718   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    2.8351    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    3.5433   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    2.4058    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    4.6886    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    3.8534   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.6240    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    3.1896    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.8524   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    4.2006   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3639    4.9797   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0748    4.3313    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6143    2.9012    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.1444    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -0.4582   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.6655   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -3.8916   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -5.4621    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -5.0437    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -6.5509   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1776   -3.0540   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1909   -5.0020    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228   -3.0782    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2827   -1.3728    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008   -0.8890    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527    0.2541    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.2940   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.2738    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.2548   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.4380   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.1822   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    0.5989    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.5073   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 56  1  6
  1 53  1  0
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  1 55  1  0
  7 61  1  0
  7 62  1  0
M  END


  Mrv1533004241504552D          

 52 59  0  0  0  0            999 V2000
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   15.3862   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632   -2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2929   -2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    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
    8.0648   -3.0857    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
    7.2076   -4.2801    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
   12.7112   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476   -7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773   -7.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6003   -7.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937   -5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8876   -5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC(O)C5(O)CC(OC(=O)C6=CC=CC=C6)C(CC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O12/c1-20-10-13-40(48-19-20)21(2)31-26(52-40)15-25-23-14-30(42)39(47)17-28(49-35(46)22-8-6-5-7-9-22)27(16-38(39,4)24(23)11-12-37(25,31)3)50-36-34(45)33(44)32(43)29(18-41)51-36/h5-9,20-21,23-34,36,41-45,47H,10-19H2,1-4H3

> <INCHI_KEY>
OXOVSGJNEMPAFQ-UHFFFAOYSA-N

> <FORMULA>
C40H58O12

> <MOLECULAR_WEIGHT>
730.892

> <EXACT_MASS>
730.392827308

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.89137658155138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]icosane]-16'-yl benzoate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.675448153333332

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.973928433106444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.175291593218939

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835533343933

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
185.85870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]icosane]-16'-yl benzoate

> <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       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.571  -2.971   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.492  -4.079   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.646  -2.792   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      28.030  -3.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.721  -2.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.258  -2.524   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.105  -3.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.413  -5.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.876  -5.276   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      23.728  -9.584   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.574 -10.870   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.729 -13.533   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.038 -14.909   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   31                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   16   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   12   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   11   37   38                                             
CONECT   37   36                                                            
CONECT   38   36    9   39                                                  
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
CONECT   41   29   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Value	Source
18',19'-Dihydroxy-5,7',9',13'-tetramethyl-15'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosane]-16'-yl benzoic acid	Generator
18',19'-Dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]icosane]-16'-yl benzoic acid	Generator

Chemical Formula

C₄₀H₅₈O₁₂

Average Mass

730.8920 Da

Monoisotopic Mass

730.39283 Da

IUPAC Name

18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]icosane]-16'-yl benzoate

Traditional Name

18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]icosane]-16'-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC(O)C5(O)CC(OC(=O)C6=CC=CC=C6)C(CC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C40H58O12/c1-20-10-13-40(48-19-20)21(2)31-26(52-40)15-25-23-14-30(42)39(47)17-28(49-35(46)22-8-6-5-7-9-22)27(16-38(39,4)24(23)11-12-37(25,31)3)50-36-34(45)33(44)32(43)29(18-41)51-36/h5-9,20-21,23-34,36,41-45,47H,10-19H2,1-4H3

InChI Key

OXOVSGJNEMPAFQ-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
Allium giganteum	LOTUS Database	35616633
Allium karataviense	LOTUS Database	35616633
Allium macleanii	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
Hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.35	ALOGPS
logP	2.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	185.86 m³·mol⁻¹	ChemAxon
Polarizability	79.89 Å³	ChemAxon
Number of Rings	8	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 18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate (NP0293677)

MOL for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

3D MOL for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

3D SDF for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

3D-SDF for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

PDB for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

3D PDB for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

SMILES for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

INCHI for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

Structure for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)

3D Structure for NP0293677 (18',19'-dihydroxy-5,7',9',13'-tetramethyl-15'-{[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]-16'-yl benzoate)